3-[[4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]-3-[(3-methoxyphenyl)carbonylamino]phenyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid

Systemtic Name: 3-[[4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]-3-[(3-methoxyphenyl)carbonylamino]phenyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid Openeye Name: 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid CAS Name: 3-[[[4-[4-[(4-cyanophenyl)-oxomethyl]-1-piperazinyl]-3-[[(3-methoxyphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-(4-fluorophenyl)propanoic acid IUPAC Name: 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid Traditional Name: 3-[[4-[4-(4-cyanobenzoyl)piperazino]-3-(m-anisoylamino)benzoyl]amino]-3-(4-fluorophenyl)propionic acid Formula: C36H32FN5O6 MolecularWeight: 649.667583

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)F)N4CCN(CC4)C(=O)C5=CC=C(C=C5)C#N

Isomeric SMILES

COC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)F)N4CCN(CC4)C(=O)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C36H32FN5O6/c1-48-29-4-2-3-26(19-29)34(45)40-31-20-27(35(46)39-30(21-33(43)44)24-9-12-28(37)13-10-24)11-14-32(31)41-15-17-42(18-16-41)36(47)25-7-5-23(22-38)6-8-25/h2-14,19-20,30H,15-18,21H2,1H3,(H,39,46)(H,40,45)(H,43,44)