CHEBI:125986 - 1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
ChEBI ID CHEBI:125986
Stars This entity has been manually annotated by a third party.
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Formula C28H38N4O6S
Net Charge 0
Average Mass 558.692
Monoisotopic Mass 558.25121
InChI InChI=1S/C28H38N4O6S/c1-20-17-32(21(2)19-33)39(35,36)27-14-9-22(8-7-15-30(3)4)16-25(27)38-26(20)18-31(5)28(34)29-23-10-12-24(37-6)13-11-23/h9-14,16,20-21,26,33H,15,17-19H2,1-6H3,(H,29,34)/t20-,21-,26+/m0/s1
InChIKey BTAXIRVUQPPFKV-ISJBWFOZSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO
ChEBI Ontology
Outgoing 1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:125986) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-37553 LINCS
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