[2-[(2-fluoranyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-[(2-fluoranyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(2-fluoro-5-nitro-anilino)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-(2-fluoro-5-nitro-anilino)-2-keto-ethyl] ester Formula: C22H27FN4O6 MolecularWeight: 462.471383

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])F

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])F

InChI

InChI=1S/C22H27FN4O6/c23-17-2-1-16(27(31)32)8-18(17)25-19(28)12-33-20(29)3-4-24-21(30)26-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-2,8,13-15H,3-7,9-12H2,(H,25,28)(H2,24,26,30)