S-[2-[4-methyl-1-(3-methylsulfanylpropanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate

Systemtic Name: S-[2-[4-methyl-1-(3-methylsulfanylpropanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[4-methyl-1-(3-methylsulfanylpropanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[4-methyl-1-[3-(methylthio)-1-oxopropyl]-3-[[oxo-(phenethylamino)methyl]amino]-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[4-methyl-1-(3-methylsulfanylpropanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[4-methyl-1-[3-(methylthio)propanoyl]-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ester Formula: C22H34N4O3S2 MolecularWeight: 466.66036

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1C(N(CCN1C(=O)CCSC)C)NC(=O)NCCC2=CC=CC=C2

Isomeric SMILES

CC(=O)SCCC1C(N(CCN1C(=O)CCSC)C)NC(=O)NCCC2=CC=CC=C2

InChI

InChI=1S/C22H34N4O3S2/c1-17(27)31-16-10-19-21(25(2)13-14-26(19)20(28)11-15-30-3)24-22(29)23-12-9-18-7-5-4-6-8-18/h4-8,19,21H,9-16H2,1-3H3,(H2,23,24,29)