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

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C23H30N4O6 MolecularWeight: 458.5075

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H30N4O6/c1-14-2-3-18(27(31)32)9-19(14)25-20(28)13-33-21(29)4-5-24-22(30)26-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17H,4-8,10-13H2,1H3,(H,25,28)(H2,24,26,30)