[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C25H32N4O4 MolecularWeight: 452.54598

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)N(CCC#N)C4=CC=CC=C4

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC(=O)N(CCC#N)C4=CC=CC=C4

InChI

InChI=1S/C25H32N4O4/c26-8-4-10-29(21-5-2-1-3-6-21)22(30)17-33-23(31)7-9-27-24(32)28-25-14-18-11-19(15-25)13-20(12-18)16-25/h1-3,5-6,18-20H,4,7,9-17H2,(H2,27,28,32)