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

Systemtic Name: 3-[[3-[4-(azepan-1-yl)-3-(cyclobutylcarbonylamino)phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[4-(azepan-1-yl)-3-(cyclobutanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-[4-(1-azepanyl)-3-[[cyclobutyl(oxo)methyl]amino]phenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[4-(azepan-1-yl)-3-(cyclobutanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[4-(azepan-1-yl)-3-(cyclobutanecarbonylamino)phenyl]benzyl]-nicotinoyl-amino]-3-(3-pyridyl)propionic acid Formula: C38H41N5O4 MolecularWeight: 631.76324

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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)C5=CN=CC=C5)NC(=O)C6CCC6

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)C5=CN=CC=C5)NC(=O)C6CCC6

InChI

InChI=1S/C38H41N5O4/c44-36(45)23-35(31-13-7-17-39-24-31)43(38(47)32-14-8-18-40-25-32)26-27-9-5-12-29(21-27)30-15-16-34(42-19-3-1-2-4-20-42)33(22-30)41-37(46)28-10-6-11-28/h5,7-9,12-18,21-22,24-25,28,35H,1-4,6,10-11,19-20,23,26H2,(H,41,46)(H,44,45)