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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-cyclopropylcarbonyl-amino]propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[cyclopropyl(oxo)methyl]amino]propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-(cyclopropanecarbonyl)amino]propionic acid Formula: C26H31N3O5 MolecularWeight: 465.54144

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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)C4CC4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C3=CC(=CC=C3)CN(CCC(=O)O)C(=O)C4CC4)[N+](=O)[O-]

InChI

InChI=1S/C26H31N3O5/c30-25(31)12-15-28(26(32)20-8-9-20)18-19-6-5-7-21(16-19)22-10-11-23(24(17-22)29(33)34)27-13-3-1-2-4-14-27/h5-7,10-11,16-17,20H,1-4,8-9,12-15,18H2,(H,30,31)