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

Systemtic Name: 3-[[3-benzamido-4-[4-(4-cyanophenyl)carbonyl-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[(4-cyanophenyl)-oxomethyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C34H31N5O5S MolecularWeight: 621.70544

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)C#N)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=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H31N5O5S/c35-22-23-9-11-25(12-10-23)34(44)39-16-5-15-38(17-18-39)29-14-13-26(20-27(29)36-32(42)24-6-2-1-3-7-24)33(43)37-28(21-31(40)41)30-8-4-19-45-30/h1-4,6-14,19-20,28H,5,15-18,21H2,(H,36,42)(H,37,43)(H,40,41)