3-[[1-(3,3-dimethylbutanoyl)-4-(3-methylphenyl)carbonyl-piperazin-2-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[1-(3,3-dimethylbutanoyl)-4-(3-methylphenyl)carbonyl-piperazin-2-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[1-(3,3-dimethylbutanoyl)-4-(3-methylbenzoyl)piperazine-2-carbonyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[1-(3,3-dimethyl-1-oxobutyl)-4-[(3-methylphenyl)-oxomethyl]-2-piperazinyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[1-(3,3-dimethylbutanoyl)-4-(3-methylbenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[1-(3,3-dimethylbutanoyl)-4-m-toluoyl-piperazine-2-carbonyl]amino]-3-(2-thienyl)propionic acid Formula: C26H33N3O5S MolecularWeight: 499.62232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)N2CCN(C(C2)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CC(C)(C)C

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N2CCN(C(C2)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CC(C)(C)C

InChI

InChI=1S/C26H33N3O5S/c1-17-7-5-8-18(13-17)25(34)28-10-11-29(22(30)15-26(2,3)4)20(16-28)24(33)27-19(14-23(31)32)21-9-6-12-35-21/h5-9,12-13,19-20H,10-11,14-16H2,1-4H3,(H,27,33)(H,31,32)