2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid

C41H53N3O5 — CID 135330406

About 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid

2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid (PubChem CID 135330406) has the molecular formula C41H53N3O5 and a molecular weight of 667.89 g/mol. Its IUPAC name is 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid
• PubChem CID: 135330406
• Molecular Formula: C41H53N3O5
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.40
• IUPAC Name: 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(C(C(=O)O)C(C)(C)C)CC4)c4cc(-c5coc(C6CC6)n5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C41H53N3O5/c1-26-22-31(12-13-33(26)48-5)41-18-15-40(16-19-41,17-20-41)25-44(34-23-30(14-21-42-34)32-24-49-36(43-32)28-8-9-28)37(45)29-10-6-27(7-11-29)35(38(46)47)39(2,3)4/h12-14,21-24,27-29,35H,6-11,15-20,25H2,1-5H3,(H,46,47)
• InChIKey: WTWMCJQJPPCRJF-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid (CID 135330406) is 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid is COc1ccc(C23CCC(CN(C(=O)C4CCC(C(C(=O)O)C(C)(C)C)CC4)c4cc(-c5coc(C6CC6)n5)ccn4)(CC2)CC3)cc1C.

What is the InChIKey of 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid?

The InChIKey is WTWMCJQJPPCRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O5/c1-26-22-31(12-13-33(26)48-5)41-18-15-40(16-19-41,17-20-41)25-44(34-23-30(14-21-42-34)32-24-49-36(43-32)28-8-9-28)37(45)29-10-6-27(7-11-29)35(38(46)47)39(2,3)4/h12-14,21-24,27-29,35H,6-11,15-20,25H2,1-5H3,(H,46,47).

What are the key properties of 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid?

2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid has a molecular weight of 667.89 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135330406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).