[(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [(1S)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [(1S)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C24H20N4O5 MolecularWeight: 444.4394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C24H20N4O5/c1-16(23(29)27-21-10-6-5-9-18(21)14-25)33-24(30)20-13-19(28(31)32)11-12-22(20)26-15-17-7-3-2-4-8-17/h2-13,16,26H,15H2,1H3,(H,27,29)/t16-/m0/s1