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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-morpholin-4-ylcarbonyl-amino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]phenyl]methyl-(morpholine-4-carbonyl)amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-nitrophenyl]phenyl]methyl-[4-morpholinyl(oxo)methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(morpholine-4-carbonyl)amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-nitro-phenyl]benzyl]-(morpholine-4-carbonyl)amino]-3-(3-pyridyl)propionic acid Formula: C32H37N5O6 MolecularWeight: 587.66608

Click to see the large picture

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)N5CCOCC5)[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)N5CCOCC5)[N+](=O)[O-]

InChI

InChI=1S/C32H37N5O6/c38-31(39)21-29(27-9-6-12-33-22-27)36(32(40)35-15-17-43-18-16-35)23-24-7-5-8-25(19-24)26-10-11-28(30(20-26)37(41)42)34-13-3-1-2-4-14-34/h5-12,19-20,22,29H,1-4,13-18,21,23H2,(H,38,39)