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

Systemtic Name: 3-[[3-(phenylcarbamoylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(phenylcarbamoylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[anilino(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-(phenylcarbamoylamino)-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-(phenylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C33H33N7O5 MolecularWeight: 607.65902

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CN=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)NC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CN=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)NC5=CC=CC=C5

InChI

InChI=1S/C33H33N7O5/c41-30(42)20-27(24-7-4-13-34-21-24)37-31(43)23-11-12-29(28(19-23)38-33(45)36-26-9-2-1-3-10-26)39-15-6-16-40(18-17-39)32(44)25-8-5-14-35-22-25/h1-5,7-14,19,21-22,27H,6,15-18,20H2,(H,37,43)(H,41,42)(H2,36,38,45)