(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid

C26H29F3N4O4 — CID 137446837

About (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 137446837) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 137446837
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1CCCC(C)(C)C1)C(=O)O
• InChI: InChI=1S/C26H29F3N4O4/c1-15(23(35)36)30-22(34)16-6-11-21-20(13-16)32-24(33(21)18-5-4-12-25(2,3)14-18)31-17-7-9-19(10-8-17)37-26(27,28)29/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)/t15-,18-/m0/s1
• InChIKey: QZAXUYYETYZXBA-YJBOKZPZSA-N
• XLogP: 6.02
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid (CID 137446837) is (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1CCCC(C)(C)C1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is QZAXUYYETYZXBA-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-15(23(35)36)30-22(34)16-6-11-21-20(13-16)32-24(33(21)18-5-4-12-25(2,3)14-18)31-17-7-9-19(10-8-17)37-26(27,28)29/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)/t15-,18-/m0/s1.

What are the key properties of (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 518.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 137446837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).