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

Systemtic Name: S-[2-[4-methyl-1-pentanoyl-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[4-methyl-1-pentanoyl-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[4-methyl-1-(1-oxopentyl)-3-[[oxo-(phenethylamino)methyl]amino]-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[4-methyl-1-pentanoyl-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[4-methyl-3-(phenethylcarbamoylamino)-1-valeryl-piperazin-2-yl]ethyl] ester Formula: C23H36N4O3S MolecularWeight: 448.62194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=CC=C2)C

Isomeric SMILES

CCCCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=CC=C2)C

InChI

InChI=1S/C23H36N4O3S/c1-4-5-11-21(29)27-16-15-26(3)22(20(27)13-17-31-18(2)28)25-23(30)24-14-12-19-9-7-6-8-10-19/h6-10,20,22H,4-5,11-17H2,1-3H3,(H2,24,25,30)