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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-nicotinoyl-amino]-3-(3-pyridyl)propionic acid Formula: C33H33N5O5 MolecularWeight: 579.64562

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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)C5=CN=CC=C5)[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)C5=CN=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C33H33N5O5/c39-32(40)20-30(27-10-6-14-34-21-27)37(33(41)28-11-7-15-35-22-28)23-24-8-5-9-25(18-24)26-12-13-29(31(19-26)38(42)43)36-16-3-1-2-4-17-36/h5-15,18-19,21-22,30H,1-4,16-17,20,23H2,(H,39,40)