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

Systemtic Name: [2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(2-methylsulfanylanilino)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-[2-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-keto-2-[2-(methylthio)anilino]ethyl] ester Formula: C23H31N3O4S MolecularWeight: 445.57494

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H31N3O4S/c1-31-19-5-3-2-4-18(19)25-20(27)14-30-21(28)6-7-24-22(29)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-5,15-17H,6-14H2,1H3,(H,25,27)(H2,24,26,29)