(phenylmethyl) 4-[[1-(cyanomethylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoyl]benzoate

Systemtic Name: (phenylmethyl) 4-[[1-(cyanomethylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoyl]benzoate Openeye Name: benzyl 4-[[2-(cyanomethylamino)-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]benzoate CAS Name: 4-[[[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]-oxomethyl]benzoic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]benzoate Traditional Name: 4-[[2-(cyanomethylamino)-1-(cyclohexylmethyl)-2-keto-ethyl]carbamoyl]benzoic acid benzyl ester Formula: C26H29N3O4 MolecularWeight: 447.52616

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC(C(=O)NCC#N)NC(=O)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CCC(CC1)CC(C(=O)NCC#N)NC(=O)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H29N3O4/c27-15-16-28-25(31)23(17-19-7-3-1-4-8-19)29-24(30)21-11-13-22(14-12-21)26(32)33-18-20-9-5-2-6-10-20/h2,5-6,9-14,19,23H,1,3-4,7-8,16-18H2,(H,28,31)(H,29,30)