1-[(E)-4-azanyl-3,3-dimethyl-4-oxidanylidene-but-1-enyl]-5-(2-methylpropoxy)-N-[5-(propanoylamino)-2-adamantyl]pyrazole-4-carboxamide

Systemtic Name: 1-[(E)-4-azanyl-3,3-dimethyl-4-oxidanylidene-but-1-enyl]-5-(2-methylpropoxy)-N-[5-(propanoylamino)-2-adamantyl]pyrazole-4-carboxamide Openeye Name: 1-[(E)-4-amino-3,3-dimethyl-4-oxo-but-1-enyl]-5-isobutoxy-N-[5-(propanoylamino)-2-adamantyl]pyrazole-4-carboxamide CAS Name: 1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)-N-[5-(1-oxopropylamino)-2-adamantyl]-4-pyrazolecarboxamide IUPAC Name: 1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)-N-[5-(propanoylamino)-2-adamantyl]pyrazole-4-carboxamide Traditional Name: 1-[(E)-4-amino-4-keto-3,3-dimethyl-but-1-enyl]-5-isobutoxy-N-(5-propionamido-2-adamantyl)pyrazole-4-carboxamide Formula: C27H41N5O4 MolecularWeight: 499.64554

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC12CC3CC(C1)C(C(C3)C2)NC(=O)C4=C(N(N=C4)C=CC(C)(C)C(=O)N)OCC(C)C

Isomeric SMILES

CCC(=O)NC12CC3CC(C1)C(C(C3)C2)NC(=O)C4=C(N(N=C4)/C=C/C(C)(C)C(=O)N)OCC(C)C

InChI

InChI=1S/C27H41N5O4/c1-6-21(33)31-27-11-17-9-18(12-27)22(19(10-17)13-27)30-23(34)20-14-29-32(24(20)36-15-16(2)3)8-7-26(4,5)25(28)35/h7-8,14,16-19,22H,6,9-13,15H2,1-5H3,(H2,28,35)(H,30,34)(H,31,33)/b8-7+