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

Systemtic Name: 3-pyridin-3-yl-3-[[4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)-3-(thiophen-2-ylcarbonylamino)phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-[[oxo(thiophen-2-yl)methyl]amino]phenyl]methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-nicotinoyl-1,4-diazepan-1-yl)-3-(2-thenoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H30N6O5S MolecularWeight: 598.6721

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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)C5=CC=CS5

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)C5=CC=CS5

InChI

InChI=1S/C31H30N6O5S/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/h1-3,5-11,16-17,19-20,24H,4,12-15,18H2,(H,34,40)(H,35,41)(H,38,39)