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

Systemtic Name: 3-[[3-benzamido-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[3-benzamido-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(p-tolyl)propionic acid Formula: C34H34N4O5S MolecularWeight: 610.72256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C(=O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C(=O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H34N4O5S/c1-23-10-12-24(13-11-23)27(22-31(39)40)35-33(42)26-14-15-29(28(21-26)36-32(41)25-7-3-2-4-8-25)37-16-6-17-38(19-18-37)34(43)30-9-5-20-44-30/h2-5,7-15,20-21,27H,6,16-19,22H2,1H3,(H,35,42)(H,36,41)(H,39,40)