1-[(E)-3-methyl-3-(3-phenylpropanoylamino)but-1-enyl]-5-(2-methylpropoxy)-N-(5-oxidanyl-2-adamantyl)pyrazole-4-carboxamide

Systemtic Name: 1-[(E)-3-methyl-3-(3-phenylpropanoylamino)but-1-enyl]-5-(2-methylpropoxy)-N-(5-oxidanyl-2-adamantyl)pyrazole-4-carboxamide Openeye Name: N-(5-hydroxy-2-adamantyl)-5-isobutoxy-1-[(E)-3-methyl-3-(3-phenylpropanoylamino)but-1-enyl]pyrazole-4-carboxamide CAS Name: N-(5-hydroxy-2-adamantyl)-1-[(E)-3-methyl-3-[(1-oxo-3-phenylpropyl)amino]but-1-enyl]-5-(2-methylpropoxy)-4-pyrazolecarboxamide IUPAC Name: N-(5-hydroxy-2-adamantyl)-1-[(E)-3-methyl-3-(3-phenylpropanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide Traditional Name: 1-[(E)-3-(hydrocinnamoylamino)-3-methyl-but-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-isobutoxy-pyrazole-4-carboxamide Formula: C32H44N4O4 MolecularWeight: 548.71616

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=C(C=NN1C=CC(C)(C)NC(=O)CCC2=CC=CC=C2)C(=O)NC3C4CC5CC3CC(C5)(C4)O

Isomeric SMILES

CC(C)COC1=C(C=NN1/C=C/C(C)(C)NC(=O)CCC2=CC=CC=C2)C(=O)NC3C4CC5CC3CC(C5)(C4)O

InChI

InChI=1S/C32H44N4O4/c1-21(2)20-40-30-26(29(38)34-28-24-14-23-15-25(28)18-32(39,16-23)17-24)19-33-36(30)13-12-31(3,4)35-27(37)11-10-22-8-6-5-7-9-22/h5-9,12-13,19,21,23-25,28,39H,10-11,14-18,20H2,1-4H3,(H,34,38)(H,35,37)/b13-12+