methyl 3-[1-[4-methyl-3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethylsulfanyl]propanoate

Systemtic Name: methyl 3-[1-[4-methyl-3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethylsulfanyl]propanoate Openeye Name: methyl 3-[1-[4-methyl-3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethylsulfanyl]propanoate CAS Name: 3-[1-[4-methyl-3-[[oxo-(phenethylamino)methyl]amino]-1-(1-oxo-3-phenylpropyl)-2-piperazinyl]ethylthio]propanoic acid methyl ester IUPAC Name: methyl 3-[1-[4-methyl-3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethylsulfanyl]propanoate Traditional Name: 3-[1-[1-hydrocinnamoyl-4-methyl-3-(phenethylcarbamoylamino)piperazin-2-yl]ethylthio]propionic acid methyl ester Formula: C29H40N4O4S MolecularWeight: 540.7173

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(N(CCN1C(=O)CCC2=CC=CC=C2)C)NC(=O)NCCC3=CC=CC=C3)SCCC(=O)OC

Isomeric SMILES

CC(C1C(N(CCN1C(=O)CCC2=CC=CC=C2)C)NC(=O)NCCC3=CC=CC=C3)SCCC(=O)OC

InChI

InChI=1S/C29H40N4O4S/c1-22(38-21-17-26(35)37-3)27-28(31-29(36)30-18-16-24-12-8-5-9-13-24)32(2)19-20-33(27)25(34)15-14-23-10-6-4-7-11-23/h4-13,22,27-28H,14-21H2,1-3H3,(H2,30,31,36)