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

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C21H26N4O5 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@](C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5/c1-21(14-22,16-7-8-16)23-19(26)13-30-20(27)15-6-9-17(18(12-15)25(28)29)24-10-4-2-3-5-11-24/h6,9,12,16H,2-5,7-8,10-11,13H2,1H3,(H,23,26)/t21-/m0/s1