[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate CAS Name: 3-(1-phenyl-4-pyrazolyl)propanoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate Traditional Name: 3-(1-phenylpyrazol-4-yl)propionic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C25H30N4O4 MolecularWeight: 450.5301

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)CCC4=CN(N=C4)C5=CC=CC=C5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NC(=O)COC(=O)CCC4=CN(N=C4)C5=CC=CC=C5

InChI

InChI=1S/C25H30N4O4/c30-22(27-24(32)28-25-11-18-8-19(12-25)10-20(9-18)13-25)16-33-23(31)7-6-17-14-26-29(15-17)21-4-2-1-3-5-21/h1-5,14-15,18-20H,6-13,16H2,(H2,27,28,30,32)