tert-butyl 3-(2-ethanoylsulfanylethyl)-4-[3-(4-nitrophenyl)propanoyl]-2-(phenethylcarbamoylamino)piperazine-1-carboxylate

Systemtic Name: tert-butyl 3-(2-ethanoylsulfanylethyl)-4-[3-(4-nitrophenyl)propanoyl]-2-(phenethylcarbamoylamino)piperazine-1-carboxylate Openeye Name: tert-butyl 3-(2-acetylsulfanylethyl)-4-[3-(4-nitrophenyl)propanoyl]-2-(phenethylcarbamoylamino)piperazine-1-carboxylate CAS Name: 3-[2-(acetylthio)ethyl]-4-[3-(4-nitrophenyl)-1-oxopropyl]-2-[[oxo-(phenethylamino)methyl]amino]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(2-acetylsulfanylethyl)-4-[3-(4-nitrophenyl)propanoyl]-2-(phenethylcarbamoylamino)piperazine-1-carboxylate Traditional Name: 3-[2-(acetylthio)ethyl]-4-[3-(4-nitrophenyl)propanoyl]-2-(phenethylcarbamoylamino)piperazine-1-carboxylic acid tert-butyl ester Formula: C31H41N5O7S MolecularWeight: 627.75154

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1C(N(CCN1C(=O)CCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC(C)(C)C)NC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

CC(=O)SCCC1C(N(CCN1C(=O)CCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC(C)(C)C)NC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C31H41N5O7S/c1-22(37)44-21-17-26-28(33-29(39)32-18-16-23-8-6-5-7-9-23)35(30(40)43-31(2,3)4)20-19-34(26)27(38)15-12-24-10-13-25(14-11-24)36(41)42/h5-11,13-14,26,28H,12,15-21H2,1-4H3,(H2,32,33,39)