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

Systemtic Name: 3-[[3-[3-azanyl-4-(azepan-1-yl)phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid Openeye Name: 3-[[3-[3-amino-4-(azepan-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid CAS Name: 3-[[3-[3-amino-4-(1-azepanyl)phenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]propanoic acid IUPAC Name: 3-[[3-[3-amino-4-(azepan-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid Traditional Name: 3-[[3-[3-amino-4-(azepan-1-yl)phenyl]benzyl]-nicotinoyl-amino]propionic acid Formula: C28H32N4O3 MolecularWeight: 472.57868

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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

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

InChI

InChI=1S/C28H32N4O3/c29-25-18-23(10-11-26(25)31-14-3-1-2-4-15-31)22-8-5-7-21(17-22)20-32(16-12-27(33)34)28(35)24-9-6-13-30-19-24/h5-11,13,17-19H,1-4,12,14-16,20,29H2,(H,33,34)