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

Systemtic Name: 3-[[3-azanyl-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[3-amino-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[3-amino-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[3-amino-4-(4-nicotinoylpiperazino)benzoyl]amino]-3-(p-tolyl)propionic acid Formula: C27H29N5O4 MolecularWeight: 487.55026

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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

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

InChI

InChI=1S/C27H29N5O4/c1-18-4-6-19(7-5-18)23(16-25(33)34)30-26(35)20-8-9-24(22(28)15-20)31-11-13-32(14-12-31)27(36)21-3-2-10-29-17-21/h2-10,15,17,23H,11-14,16,28H2,1H3,(H,30,35)(H,33,34)