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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-nicotinoyl-amino]propionic acid Formula: C28H30N4O5 MolecularWeight: 502.5616

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H30N4O5/c33-27(34)12-16-31(28(35)24-9-6-13-29-19-24)20-21-7-5-8-22(17-21)23-10-11-25(26(18-23)32(36)37)30-14-3-1-2-4-15-30/h5-11,13,17-19H,1-4,12,14-16,20H2,(H,33,34)