[1-[[1-[2-(4-azanylbutyl)-4,4-dimethyl-1,3-dioxolan-2-yl]-1-oxidanylidene-3-phenyl-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-methylpiperazine-1-carboxylate

Systemtic Name: [1-[[1-[2-(4-azanylbutyl)-4,4-dimethyl-1,3-dioxolan-2-yl]-1-oxidanylidene-3-phenyl-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-methylpiperazine-1-carboxylate Openeye Name: [2-[[1-[2-(4-aminobutyl)-4,4-dimethyl-1,3-dioxolane-2-carbonyl]-2-phenyl-2-sulfanyl-ethyl]amino]-1-methyl-2-oxo-ethyl] 4-methylpiperazine-1-carboxylate CAS Name: 4-methyl-1-piperazinecarboxylic acid [1-[[1-[2-(4-aminobutyl)-4,4-dimethyl-1,3-dioxolan-2-yl]-3-mercapto-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[[1-[2-(4-aminobutyl)-4,4-dimethyl-1,3-dioxolan-2-yl]-1-oxo-3-phenyl-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl] 4-methylpiperazine-1-carboxylate Traditional Name: 4-methylpiperazine-1-carboxylic acid [2-[[1-[2-(4-aminobutyl)-4,4-dimethyl-1,3-dioxolane-2-carbonyl]-2-mercapto-2-phenyl-ethyl]amino]-2-keto-1-methyl-ethyl] ester Formula: C27H42N4O6S MolecularWeight: 550.71058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C(C1=CC=CC=C1)S)C(=O)C2(OCC(O2)(C)C)CCCCN)OC(=O)N3CCN(CC3)C

Isomeric SMILES

CC(C(=O)NC(C(C1=CC=CC=C1)S)C(=O)C2(OCC(O2)(C)C)CCCCN)OC(=O)N3CCN(CC3)C

InChI

InChI=1S/C27H42N4O6S/c1-19(36-25(34)31-16-14-30(4)15-17-31)24(33)29-21(22(38)20-10-6-5-7-11-20)23(32)27(12-8-9-13-28)35-18-26(2,3)37-27/h5-7,10-11,19,21-22,38H,8-9,12-18,28H2,1-4H3,(H,29,33)