[(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-1-methyl-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-1-methyl-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)C(C)OC(=O)C1=CC(=C(C=C1)N2CCCCC2)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N[C@@](C)(C#N)C(C)C)OC(=O)C1=CC(=C(C=C1)N2CCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O5/c1-14(2)21(4,13-22)23-19(26)15(3)30-20(27)16-8-9-17(18(12-16)25(28)29)24-10-6-5-7-11-24/h8-9,12,14-15H,5-7,10-11H2,1-4H3,(H,23,26)/t15-,21-/m0/s1