3-(4-methylphenyl)-3-[[3-nitro-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-(4-methylphenyl)-3-[[3-nitro-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-(4-methylphenyl)-3-[[[3-nitro-4-[4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(4-methylphenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-(4-nicotinoylpiperazino)-3-nitro-benzoyl]amino]-3-(p-tolyl)propionic acid Formula: C27H27N5O6 MolecularWeight: 517.53318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)C4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)C4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H27N5O6/c1-18-4-6-19(7-5-18)22(16-25(33)34)29-26(35)20-8-9-23(24(15-20)32(37)38)30-11-13-31(14-12-30)27(36)21-3-2-10-28-17-21/h2-10,15,17,22H,11-14,16H2,1H3,(H,29,35)(H,33,34)