[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C21H26N4O6 MolecularWeight: 430.45434

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O6/c1-22-16-3-2-15(7-17(16)25(29)30)19(27)31-11-18(26)23-20(28)24-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14,22H,4-6,8-11H2,1H3,(H2,23,24,26,28)