3-[[3-benzamido-4-[4-(4-cyanophenyl)carbonyl-2,5-dimethyl-piperazin-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-benzamido-4-[4-(4-cyanophenyl)carbonyl-2,5-dimethyl-piperazin-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-2,5-dimethyl-piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[(4-cyanophenyl)-oxomethyl]-2,5-dimethyl-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-benzamido-4-[4-(4-cyanobenzoyl)-2,5-dimethyl-piperazino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C35H33N5O5S MolecularWeight: 635.73202

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)C2=CC=C(C=C2)C#N)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

Isomeric SMILES

CC1CN(C(CN1C(=O)C2=CC=C(C=C2)C#N)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C35H33N5O5S/c1-22-21-40(35(45)26-12-10-24(19-36)11-13-26)23(2)20-39(22)30-15-14-27(17-28(30)37-33(43)25-7-4-3-5-8-25)34(44)38-29(18-32(41)42)31-9-6-16-46-31/h3-17,22-23,29H,18,20-21H2,1-2H3,(H,37,43)(H,38,44)(H,41,42)