2-[3-(2-ethanoylsulfanylethyl)-2-(phenethylcarbamoylamino)-4-(3-phenylpropanoyl)piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[3-(2-ethanoylsulfanylethyl)-2-(phenethylcarbamoylamino)-4-(3-phenylpropanoyl)piperazin-1-yl]ethanoic acid Openeye Name: 2-[3-(2-acetylsulfanylethyl)-2-(phenethylcarbamoylamino)-4-(3-phenylpropanoyl)piperazin-1-yl]acetic acid CAS Name: 2-[3-[2-(acetylthio)ethyl]-2-[[oxo-(phenethylamino)methyl]amino]-4-(1-oxo-3-phenylpropyl)-1-piperazinyl]acetic acid IUPAC Name: 2-[3-(2-acetylsulfanylethyl)-2-(phenethylcarbamoylamino)-4-(3-phenylpropanoyl)piperazin-1-yl]acetic acid Traditional Name: 2-[3-[2-(acetylthio)ethyl]-4-hydrocinnamoyl-2-(phenethylcarbamoylamino)piperazino]acetic acid Formula: C28H36N4O5S MolecularWeight: 540.67424

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1C(N(CCN1C(=O)CCC2=CC=CC=C2)CC(=O)O)NC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

CC(=O)SCCC1C(N(CCN1C(=O)CCC2=CC=CC=C2)CC(=O)O)NC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C28H36N4O5S/c1-21(33)38-19-15-24-27(30-28(37)29-16-14-23-10-6-3-7-11-23)31(20-26(35)36)17-18-32(24)25(34)13-12-22-8-4-2-5-9-22/h2-11,24,27H,12-20H2,1H3,(H,35,36)(H2,29,30,37)