CHEBI:129821 - 4-[[[(2R,3R)-8-[[cyclopropyl(oxo)methyl]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,3R)-8-[[cyclopropyl(oxo)methyl]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:129821
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C28H35N3O6
Net Charge 0
Average Mass 509.595
Monoisotopic Mass 509.25259
InChI InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25+/m1/s1
InChIKey KUULAZFVSMPUFO-UZEJHQAJSA-N
SMILES C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)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,3R)-8-[[cyclopropyl(oxo)methyl]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:129821) is a benzoic acids (CHEBI:22723)
Manual Xref Database
LSM-41372 LINCS
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