tert-butyl 4-[4-[4-[1-(cyanomethylamino)-3-(1-methylcyclopropyl)-1-oxidanylidene-propan-2-yl]sulfanylphenyl]phenyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-[4-[1-(cyanomethylamino)-3-(1-methylcyclopropyl)-1-oxidanylidene-propan-2-yl]sulfanylphenyl]phenyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-[4-[2-(cyanomethylamino)-1-[(1-methylcyclopropyl)methyl]-2-oxo-ethyl]sulfanylphenyl]phenyl]piperazine-1-carboxylate CAS Name: 4-[4-[4-[[1-(cyanomethylamino)-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]thio]phenyl]phenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-[4-[1-(cyanomethylamino)-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]sulfanylphenyl]phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-[4-[[2-(cyanomethylamino)-2-keto-1-[(1-methylcyclopropyl)methyl]ethyl]thio]phenyl]phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C30H38N4O3S MolecularWeight: 534.71272

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC1)CC(C(=O)NCC#N)SC2=CC=C(C=C2)C3=CC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CC1(CC1)CC(C(=O)NCC#N)SC2=CC=C(C=C2)C3=CC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C

InChI

InChI=1S/C30H38N4O3S/c1-29(2,3)37-28(36)34-19-17-33(18-20-34)24-9-5-22(6-10-24)23-7-11-25(12-8-23)38-26(21-30(4)13-14-30)27(35)32-16-15-31/h5-12,26H,13-14,16-21H2,1-4H3,(H,32,35)