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

Systemtic Name: 3-[[3-(propylcarbamoylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(propylcarbamoylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[3-[[oxo(propylamino)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-(propylcarbamoylamino)-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-(propylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C30H35N7O5 MolecularWeight: 573.6428

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4=CN=CC=C4

Isomeric SMILES

CCCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C30H35N7O5/c1-2-10-33-30(42)35-25-17-21(28(40)34-24(18-27(38)39)22-6-3-11-31-19-22)8-9-26(25)36-13-5-14-37(16-15-36)29(41)23-7-4-12-32-20-23/h3-4,6-9,11-12,17,19-20,24H,2,5,10,13-16,18H2,1H3,(H,34,40)(H,38,39)(H2,33,35,42)