[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H28N4O5 MolecularWeight: 416.47082

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O5/c1-15(2)21(3,14-22)23-19(26)13-30-20(27)16-8-9-17(18(12-16)25(28)29)24-10-6-4-5-7-11-24/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,23,26)/t21-/m0/s1