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

Systemtic Name: 3-[[3-benzamido-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-benzamido-4-(4-nicotinoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C32H31N5O5S MolecularWeight: 597.68404

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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=CC=CS4)NC(=O)C5=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=CC=CS4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C32H31N5O5S/c38-29(39)20-26(28-10-5-18-43-28)35-31(41)23-11-12-27(25(19-23)34-30(40)22-7-2-1-3-8-22)36-14-6-15-37(17-16-36)32(42)24-9-4-13-33-21-24/h1-5,7-13,18-19,21,26H,6,14-17,20H2,(H,34,40)(H,35,41)(H,38,39)