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

Systemtic Name: S-[2-[4-methyl-1-(4-methylsulfanylbutanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[4-methyl-1-(4-methylsulfanylbutanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[4-methyl-1-[4-(methylthio)-1-oxobutyl]-3-[[oxo-(phenethylamino)methyl]amino]-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[4-methyl-1-(4-methylsulfanylbutanoyl)-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[4-methyl-1-[4-(methylthio)butanoyl]-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ester Formula: C23H36N4O3S2 MolecularWeight: 480.68694

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H36N4O3S2/c1-18(28)32-17-12-20-22(25-23(30)24-13-11-19-8-5-4-6-9-19)26(2)14-15-27(20)21(29)10-7-16-31-3/h4-6,8-9,20,22H,7,10-17H2,1-3H3,(H2,24,25,30)