[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C27H36N4O4 MolecularWeight: 480.59914

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3)C

InChI

InChI=1S/C27H36N4O4/c1-18-8-19(2)10-23(9-18)31(7-3-5-28)24(32)17-35-25(33)4-6-29-26(34)30-27-14-20-11-21(15-27)13-22(12-20)16-27/h8-10,20-22H,3-4,6-7,11-17H2,1-2H3,(H2,29,30,34)