3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]-3-(4-methylphenyl)propanoic acid

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-nicotinoyl-amino]-3-(p-tolyl)propionic acid Formula: C35H36N4O5 MolecularWeight: 592.68414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)N(CC2=CC=CC(=C2)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C(=O)C5=CN=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)N(CC2=CC=CC(=C2)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C(=O)C5=CN=CC=C5

InChI

InChI=1S/C35H36N4O5/c1-25-11-13-27(14-12-25)32(22-34(40)41)38(35(42)30-10-7-17-36-23-30)24-26-8-6-9-28(20-26)29-15-16-31(33(21-29)39(43)44)37-18-4-2-3-5-19-37/h6-17,20-21,23,32H,2-5,18-19,22,24H2,1H3,(H,40,41)