S-[4-methyl-2-(2-methylpropyl)-3-(phenethylcarbamoylamino)-1-propanoyl-piperazin-2-yl] ethanethioate

Systemtic Name: S-[4-methyl-2-(2-methylpropyl)-3-(phenethylcarbamoylamino)-1-propanoyl-piperazin-2-yl] ethanethioate Openeye Name: S-[2-isobutyl-4-methyl-3-(phenethylcarbamoylamino)-1-propanoyl-piperazin-2-yl] ethanethioate CAS Name: ethanethioic acid S-[4-methyl-2-(2-methylpropyl)-3-[[oxo-(phenethylamino)methyl]amino]-1-(1-oxopropyl)-2-piperazinyl] ester IUPAC Name: S-[4-methyl-2-(2-methylpropyl)-3-(phenethylcarbamoylamino)-1-propanoylpiperazin-2-yl] ethanethioate Traditional Name: ethanethioic acid S-[2-isobutyl-4-methyl-3-(phenethylcarbamoylamino)-1-propionyl-piperazin-2-yl] ester Formula: C23H36N4O3S MolecularWeight: 448.62194

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(C(C1(CC(C)C)SC(=O)C)NC(=O)NCCC2=CC=CC=C2)C

Isomeric SMILES

CCC(=O)N1CCN(C(C1(CC(C)C)SC(=O)C)NC(=O)NCCC2=CC=CC=C2)C

InChI

InChI=1S/C23H36N4O3S/c1-6-20(29)27-15-14-26(5)21(23(27,16-17(2)3)31-18(4)28)25-22(30)24-13-12-19-10-8-7-9-11-19/h7-11,17,21H,6,12-16H2,1-5H3,(H2,24,25,30)