3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid

Systemtic Name: 3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitro-phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid Openeye Name: 3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitro-phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid CAS Name: 3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]propanoic acid IUPAC Name: 3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid Traditional Name: 3-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitro-phenyl]benzyl]-nicotinoyl-amino]propionic acid Formula: C31H28N4O5 MolecularWeight: 536.57782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)C4=CC(=CC=C4)CN(CCC(=O)O)C(=O)C5=CN=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)C4=CC(=CC=C4)CN(CCC(=O)O)C(=O)C5=CN=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H28N4O5/c36-30(37)13-16-34(31(38)26-9-4-14-32-19-26)20-22-5-3-8-24(17-22)25-10-11-28(29(18-25)35(39)40)33-15-12-23-6-1-2-7-27(23)21-33/h1-11,14,17-19H,12-13,15-16,20-21H2,(H,36,37)