tert-butyl 4-[[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]carbamoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]carbamoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[[1-(benzylsulfanylmethyl)-2-(cyanomethylamino)-2-oxo-ethyl]carbamoyl]piperazine-1-carboxylate CAS Name: 4-[[[1-(cyanomethylamino)-1-oxo-3-(phenylmethylthio)propan-2-yl]amino]-oxomethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-benzylsulfanyl-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate Traditional Name: 4-[[1-[(benzylthio)methyl]-2-(cyanomethylamino)-2-keto-ethyl]carbamoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C22H31N5O4S MolecularWeight: 461.57764

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)NCC#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)NCC#N

InChI

InChI=1S/C22H31N5O4S/c1-22(2,3)31-21(30)27-13-11-26(12-14-27)20(29)25-18(19(28)24-10-9-23)16-32-15-17-7-5-4-6-8-17/h4-8,18H,10-16H2,1-3H3,(H,24,28)(H,25,29)