3-[[4-[2,5-dimethyl-4-(phenylcarbonyl)piperazin-1-yl]-3-[(3-fluorophenyl)carbonylamino]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-[2,5-dimethyl-4-(phenylcarbonyl)piperazin-1-yl]-3-[(3-fluorophenyl)carbonylamino]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-benzoyl-2,5-dimethyl-piperazin-1-yl)-3-[(3-fluorobenzoyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-benzoyl-2,5-dimethyl-1-piperazinyl)-3-[[(3-fluorophenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-benzoyl-2,5-dimethylpiperazin-1-yl)-3-[(3-fluorobenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-benzoyl-2,5-dimethyl-piperazino)-3-[(3-fluorobenzoyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C34H33FN4O5S MolecularWeight: 628.713023

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H33FN4O5S/c1-21-20-39(34(44)23-8-4-3-5-9-23)22(2)19-38(21)29-14-13-25(17-27(29)36-32(42)24-10-6-11-26(35)16-24)33(43)37-28(18-31(40)41)30-12-7-15-45-30/h3-17,21-22,28H,18-20H2,1-2H3,(H,36,42)(H,37,43)(H,40,41)