2-{4-[2-(S)-allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benzoic acid methyl ester (Q27454316)

CHEMBL325029 (English)

N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

19 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₄H₃₅N₃O₁₂

1 reference

CHEMBL325029 (English)

19 October 2016

canonical SMILES

COC(=O)C1=C(C=CC=C1OCCCCNC(=O)C(CC2=CC=C(C=C2)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O

1 reference

CHEMBL325029 (English)

19 October 2016

isomeric SMILES

COC(=O)C1=C(C=CC=C1OCCCCNC(=O)[C@H](CC2=CC=C(C=C2)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O

1 reference

CHEMBL325029 (English)

InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

CHEMBL325029 (English)

JTJBRKLISQICDU-DEOSSOPVSA-N

19 October 2016

InChIKey

1 reference

CHEMBL325029 (English)

19 October 2016

1 reference

2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid (English)

19 October 2016

2 references