tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C31H45F2N5O5 — CID 58355470

About tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 58355470) has the molecular formula C31H45F2N5O5 and a molecular weight of 605.73 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• PubChem CID: 58355470
• Molecular Formula: C31H45F2N5O5
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.34
• IUPAC Name: tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCC3)CN(C(=O)OC(C)(C)C)C2)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C31H45F2N5O5/c1-20(2)17-38(22-14-21(28(39)35-10-9-11-35)18-36(19-22)30(41)43-31(3,4)5)29(40)27-34-25-15-23(32)24(33)16-26(25)37(27)12-7-8-13-42-6/h15-16,20-22H,7-14,17-19H2,1-6H3/t21-,22+/m1/s1
• InChIKey: RBEWPARRYPZQMZ-YADHBBJMSA-N
• XLogP: 4.70
• TPSA: 97.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 58355470) is tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCC3)CN(C(=O)OC(C)(C)C)C2)nc2cc(F)c(F)cc21.

What is the InChIKey of tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The InChIKey is RBEWPARRYPZQMZ-YADHBBJMSA-N. The full InChI is InChI=1S/C31H45F2N5O5/c1-20(2)17-38(22-14-21(28(39)35-10-9-11-35)18-36(19-22)30(41)43-31(3,4)5)29(40)27-34-25-15-23(32)24(33)16-26(25)37(27)12-7-8-13-42-6/h15-16,20-22H,7-14,17-19H2,1-6H3/t21-,22+/m1/s1.

What are the key properties of tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 605.73 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58355470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).