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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-2,5-dimethyl-piperazin-1-yl)-3-[(3-methylphenyl)carbonylamino]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-2,5-dimethyl-piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-2,5-dimethyl-1-piperazinyl]-3-[[(3-methylphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-2,5-dimethyl-piperazino]-3-(m-toluoylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C32H36N4O5S MolecularWeight: 588.71704

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)C2CC2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC(=CC=C5)C

Isomeric SMILES

CC1CN(C(CN1C(=O)C2CC2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC(=CC=C5)C

InChI

InChI=1S/C32H36N4O5S/c1-19-6-4-7-23(14-19)30(39)33-25-15-24(31(40)34-26(16-29(37)38)28-8-5-13-42-28)11-12-27(25)35-17-21(3)36(18-20(35)2)32(41)22-9-10-22/h4-8,11-15,20-22,26H,9-10,16-18H2,1-3H3,(H,33,39)(H,34,40)(H,37,38)