Marvin 10251110332D 108114 0 0 0 0 999 V2000 8.0237 -11.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 -10.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4527 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4512 -12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 -12.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 -11.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 -12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 -13.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 -12.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 -11.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 -10.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3090 -11.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3090 -12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 -12.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0234 -10.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7379 -11.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0234 -9.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5956 -11.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3101 -10.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0246 -11.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7391 -10.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4537 -11.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1680 -10.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8790 -11.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1752 -9.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8811 -10.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1667 -11.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4522 -10.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5900 -10.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3080 -11.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3151 -11.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6040 -12.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6109 -13.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9000 -13.6475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1821 -13.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5830 -9.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1751 -12.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -13.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7148 -13.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3920 -14.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1680 -13.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5865 -14.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3468 -13.8695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.8675 -14.5410 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0048 -13.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8650 -9.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -11.1823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -11.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -12.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -12.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -12.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -12.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -13.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -12.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -11.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -10.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -11.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -12.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -12.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 -10.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 -9.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -10.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -9.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -9.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -8.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -8.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -8.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -8.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -8.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 -8.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -8.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 -8.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 -8.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 -8.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3927 -8.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -7.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8611 -8.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1956 -7.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 -7.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0031 -7.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 -9.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9213 -9.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2208 -8.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4744 -8.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -11.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7094 -13.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4238 -13.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1383 -13.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8528 -13.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5674 -13.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2818 -13.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2888 -12.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9949 -13.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9949 -12.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7093 -12.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7093 -11.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4239 -10.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1384 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8528 -10.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9949 -9.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7093 -9.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4239 -9.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1384 -9.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8528 -9.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9926 -13.6867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2938 -9.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 7 1 0 0 0 0 1 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 6 5 1 0 0 0 0 8 7 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 23 25 2 0 0 0 0 18 26 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 16 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 29 36 1 0 0 0 0 35 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 2 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 42 41 2 0 0 0 0 35 38 1 0 0 0 0 44 43 1 0 0 0 0 45 43 2 0 0 0 0 41 43 1 0 0 0 0 36108 1 0 0 0 0 36 46 2 0 0 0 0 29 24 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 0 0 0 0 50 53 1 0 0 0 0 47 48 1 0 0 0 0 51 50 1 0 0 0 0 52 47 1 0 0 0 0 52 51 1 0 0 0 0 54 53 2 0 0 0 0 53 55 1 0 0 0 0 56 57 1 0 0 0 0 58 57 1 0 0 0 0 58 61 1 0 0 0 0 55 56 1 0 0 0 0 59 58 1 0 0 0 0 60 55 1 0 0 0 0 60 59 1 0 0 0 0 1 61 1 0 0 0 0 62 61 2 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 73 77 2 0 0 0 0 79 78 1 0 0 0 0 80 78 2 0 0 0 0 82 80 1 0 0 0 0 82 81 1 0 0 0 0 76 78 1 0 0 0 0 83 79 1 0 0 0 0 81 79 2 0 0 0 0 84 83 2 0 0 0 0 85 81 1 0 0 0 0 86 84 1 0 0 0 0 86 85 2 0 0 0 0 63 47 1 0 0 0 0 63 87 2 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 107 93 1 0 0 0 0 93 94 2 0 0 0 0 88 95 1 0 0 0 0 95 96 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 97 96 1 0 0 0 0 106101 1 0 0 0 0 102108 1 0 0 0 0 97 98 1 0 0 0 0 M CHG 2 43 1 44 -1 M END > CHEBI:63106 > N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide > A tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the α-amino group of N6-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. > 3 > N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide > C74H114N12O22 > 1523.76420 > 1522.81706 > 0 > NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12 > InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89) > NJPMASUUPDSMGG-UHFFFAOYSA-N > 21944756 $$$$