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

Systemtic Name: 3-[[3-(cyclohexylcarbonylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[cyclohexyl(oxo)methyl]amino]-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(cyclohexanecarbonylamino)-4-(4-nicotinoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C33H38N6O5 MolecularWeight: 598.69202

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)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

C1CCC(CC1)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/C33H38N6O5/c40-30(41)20-27(25-9-4-13-34-21-25)36-32(43)24-11-12-29(28(19-24)37-31(42)23-7-2-1-3-8-23)38-15-6-16-39(18-17-38)33(44)26-10-5-14-35-22-26/h4-5,9-14,19,21-23,27H,1-3,6-8,15-18,20H2,(H,36,43)(H,37,42)(H,40,41)