3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

C29H39N3O4 — CID 118318687

About 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118318687) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
• PubChem CID: 118318687
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
• SMILES: COc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
• InChI: InChI=1S/C29H39N3O4/c1-18(2)36-23-10-8-21(9-11-23)30-28-31-24-14-20(7-12-27(33)34)26(35-6)15-25(24)32(28)22-13-19(3)16-29(4,5)17-22/h8-11,14-15,18-19,22H,7,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,22+/m1/s1
• InChIKey: IDYSQSOMMVJYJP-KNQAVFIVSA-N
• XLogP: 6.98
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?

The IUPAC name of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118318687) is 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?

The canonical SMILES for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is COc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.

What is the InChIKey of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?

The InChIKey is IDYSQSOMMVJYJP-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-18(2)36-23-10-8-21(9-11-23)30-28-31-24-14-20(7-12-27(33)34)26(35-6)15-25(24)32(28)22-13-19(3)16-29(4,5)17-22/h8-11,14-15,18-19,22H,7,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,22+/m1/s1.

What are the key properties of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 493.65 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118318687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).