[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]carbamoylamino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]carbamoylamino]ethyl] ester Formula: C20H28N4O6 MolecularWeight: 420.45952

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O6/c1-3-14(2)21-20(27)22-18(25)13-30-19(26)15-8-9-16(17(12-15)24(28)29)23-10-6-4-5-7-11-23/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,21,22,25,27)/t14-/m0/s1