CHEBI:128191 - 4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
ChEBI ID CHEBI:128191
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C30H42N4O6
Net Charge 0
Average Mass 554.679
Monoisotopic Mass 554.31044
InChI InChI=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
InChIKey NGHZCWRCBPRMGW-IZVMNLJQSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:128191) is a benzoic acids (CHEBI:22723)
Manual Xref Database
LSM-39746 LINCS
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