3-[[3-(oxolan-2-ylcarbonylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(oxolan-2-ylcarbonylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(tetrahydrofuran-2-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[3-[[oxo(2-oxolanyl)methyl]amino]-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(oxolane-2-carbonylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-nicotinoyl-1,4-diazepan-1-yl)-3-(tetrahydrofuran-2-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H34N6O6 MolecularWeight: 586.63826

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CN=CC=C5

Isomeric SMILES

C1CC(OC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C31H34N6O6/c38-28(39)18-24(22-5-1-10-32-19-22)34-29(40)21-8-9-26(25(17-21)35-30(41)27-7-3-16-43-27)36-12-4-13-37(15-14-36)31(42)23-6-2-11-33-20-23/h1-2,5-6,8-11,17,19-20,24,27H,3-4,7,12-16,18H2,(H,34,40)(H,35,41)(H,38,39)