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

C30H46F2N4O5 — CID 58355248

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

tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate (PubChem CID 58355248) has the molecular formula C30H46F2N4O5 and a molecular weight of 580.72 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
• PubChem CID: 58355248
• Molecular Formula: C30H46F2N4O5
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.34
• IUPAC Name: tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(C)(C)O)CN(C(=O)OC(C)(C)C)C2)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C30H46F2N4O5/c1-19(2)16-36(21-13-20(30(6,7)39)17-34(18-21)28(38)41-29(3,4)5)27(37)26-33-24-14-22(31)23(32)15-25(24)35(26)11-9-10-12-40-8/h14-15,19-21,39H,9-13,16-18H2,1-8H3/t20-,21+/m1/s1
• InChIKey: YJZKINMNTWAYBS-RTWAWAEBSA-N
• XLogP: 5.24
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
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 (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate (CID 58355248) is tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate.

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

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

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

The InChIKey is YJZKINMNTWAYBS-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H46F2N4O5/c1-19(2)16-36(21-13-20(30(6,7)39)17-34(18-21)28(38)41-29(3,4)5)27(37)26-33-24-14-22(31)23(32)15-25(24)35(26)11-9-10-12-40-8/h14-15,19-21,39H,9-13,16-18H2,1-8H3/t20-,21+/m1/s1.

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

tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58355248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).