1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

C29H43FN4O6 — CID 58355111

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 58355111) has the molecular formula C29H43FN4O6 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
• PubChem CID: 58355111
• Molecular Formula: C29H43FN4O6
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21
• InChI: InChI=1S/C29H43FN4O6/c1-19(2)16-34(22-14-20(27(36)39-7)17-32(18-22)28(37)40-29(3,4)5)26(35)25-31-23-15-21(30)10-11-24(23)33(25)12-8-9-13-38-6/h10-11,15,19-20,22H,8-9,12-14,16-18H2,1-7H3/t20-,22+/m1/s1
• InChIKey: YXPORPHWKBYJCF-IRLDBZIGSA-N
• XLogP: 4.50
• TPSA: 103.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate (CID 58355111) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?

The InChIKey is YXPORPHWKBYJCF-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H43FN4O6/c1-19(2)16-34(22-14-20(27(36)39-7)17-32(18-22)28(37)40-29(3,4)5)26(35)25-31-23-15-21(30)10-11-24(23)33(25)12-8-9-13-38-6/h10-11,15,19-20,22H,8-9,12-14,16-18H2,1-7H3/t20-,22+/m1/s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 562.68 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 58355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).