[2-(4-ethanoylpiperazin-1-yl)-2-oxidanylidene-ethyl] (2S)-2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: [2-(4-ethanoylpiperazin-1-yl)-2-oxidanylidene-ethyl] (2S)-2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: [2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl] (2S)-2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid [2-(4-acetyl-1-piperazinyl)-2-oxoethyl] ester IUPAC Name: [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid [2-(4-acetylpiperazino)-2-keto-ethyl] ester Formula: C20H25ClN4O7S MolecularWeight: 500.9531

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C(=O)COC(=O)C(CCSC)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC(=O)N1CCN(CC1)C(=O)COC(=O)[C@H](CCSC)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H25ClN4O7S/c1-13(26)23-6-8-24(9-7-23)18(27)12-32-20(29)17(5-10-33-2)22-19(28)15-4-3-14(25(30)31)11-16(15)21/h3-4,11,17H,5-10,12H2,1-2H3,(H,22,28)/t17-/m0/s1