(4-nitrophenyl)methyl 2-[[1-(cyanomethylamino)-1-oxidanylidene-propan-2-yl]sulfanylmethyl]-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 2-[[1-(cyanomethylamino)-1-oxidanylidene-propan-2-yl]sulfanylmethyl]-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 2-[[2-(cyanomethylamino)-1-methyl-2-oxo-ethyl]sulfanylmethyl]-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 2-[[[1-(cyanomethylamino)-1-oxopropan-2-yl]thio]methyl]-4-mercapto-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[[1-(cyanomethylamino)-1-oxopropan-2-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 2-[[[2-(cyanomethylamino)-2-keto-1-methyl-ethyl]thio]methyl]-4-mercapto-pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C18H22N4O5S2 MolecularWeight: 438.52108

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC#N)SCC1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S

Isomeric SMILES

CC(C(=O)NCC#N)SCC1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S

InChI

InChI=1S/C18H22N4O5S2/c1-12(17(23)20-7-6-19)29-11-15-8-16(28)9-21(15)18(24)27-10-13-2-4-14(5-3-13)22(25)26/h2-5,12,15-16,28H,7-11H2,1H3,(H,20,23)