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

C28H37N3O3 — CID 118310601

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

3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310601) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
• PubChem CID: 118310601
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
• SMILES: CC(C)Oc1ccc(Nc2nc3cc(CCC(=O)O)ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C28H37N3O3/c1-18(2)34-23-10-8-21(9-11-23)29-27-30-24-15-20(7-13-26(32)33)6-12-25(24)31(27)22-14-19(3)16-28(4,5)17-22/h6,8-12,15,18-19,22H,7,13-14,16-17H2,1-5H3,(H,29,30)(H,32,33)/t19-,22-/m0/s1
• InChIKey: AYBJXJLBRDNWBW-UGKGYDQZSA-N
• XLogP: 6.97
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310601) is 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is CC(C)Oc1ccc(Nc2nc3cc(CCC(=O)O)ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)cc1.

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

The InChIKey is AYBJXJLBRDNWBW-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18(2)34-23-10-8-21(9-11-23)29-27-30-24-15-20(7-13-26(32)33)6-12-25(24)31(27)22-14-19(3)16-28(4,5)17-22/h6,8-12,15,18-19,22H,7,13-14,16-17H2,1-5H3,(H,29,30)(H,32,33)/t19-,22-/m0/s1.

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

3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 463.62 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).