(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

C28H42FN5O5 — CID 67321960

About (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (PubChem CID 67321960) has the molecular formula C28H42FN5O5 and a molecular weight of 547.67 g/mol. Its IUPAC name is (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
• PubChem CID: 67321960
• Molecular Formula: C28H42FN5O5
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.32
• IUPAC Name: (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)NC(C)(C)C)CN(C(=O)O)C2)nc2ccc(F)cc21
• InChI: InChI=1S/C28H42FN5O5/c1-18(2)15-34(21-13-19(16-32(17-21)27(37)38)25(35)31-28(3,4)5)26(36)24-30-22-10-9-20(29)14-23(22)33(24)11-7-8-12-39-6/h9-10,14,18-19,21H,7-8,11-13,15-17H2,1-6H3,(H,31,35)(H,37,38)/t19-,21+/m1/s1
• InChIKey: ZBSUUSQTZOPSDO-CTNGQTDRSA-N
• XLogP: 3.98
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (CID 67321960) is (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)NC(C)(C)C)CN(C(=O)O)C2)nc2ccc(F)cc21.

What is the InChIKey of (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?

The InChIKey is ZBSUUSQTZOPSDO-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H42FN5O5/c1-18(2)15-34(21-13-19(16-32(17-21)27(37)38)25(35)31-28(3,4)5)26(36)24-30-22-10-9-20(29)14-23(22)33(24)11-7-8-12-39-6/h9-10,14,18-19,21H,7-8,11-13,15-17H2,1-6H3,(H,31,35)(H,37,38)/t19-,21+/m1/s1.

What are the key properties of (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?

(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid has a molecular weight of 547.67 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67321960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).