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CHEBI:125905 - 4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:125905
ChEBI Name4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
Stars
DownloadsMolfile
FormulaC30H42N4O6
Net Charge0
Average Mass554.688
Monoisotopic Mass554.31044
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O
InChIInChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21+,27-/m0/s1
InChIKeyNGHZCWRCBPRMGW-ISCCLHIJSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:125905) is a benzoic acids (CHEBI:22723)
Manual XrefsDatabases
LSM-37472LINCS