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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-cyclopropylcarbonyl-amino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[cyclopropyl(oxo)methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-(cyclopropanecarbonyl)amino]-3-(3-pyridyl)propionic acid Formula: C31H34N4O5 MolecularWeight: 542.62546

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C3=CC(=CC=C3)CN(C(CC(=O)O)C4=CN=CC=C4)C(=O)C5CC5)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C3=CC(=CC=C3)CN(C(CC(=O)O)C4=CN=CC=C4)C(=O)C5CC5)[N+](=O)[O-]

InChI

InChI=1S/C31H34N4O5/c36-30(37)19-28(26-9-6-14-32-20-26)34(31(38)23-10-11-23)21-22-7-5-8-24(17-22)25-12-13-27(29(18-25)35(39)40)33-15-3-1-2-4-16-33/h5-9,12-14,17-18,20,23,28H,1-4,10-11,15-16,19,21H2,(H,36,37)