tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C33H47N5O5 — CID 59356601

About tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59356601) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• PubChem CID: 59356601
• Molecular Formula: C33H47N5O5
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.36
• IUPAC Name: tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2CC([C@@H](O)c3ccccn3)CN(C(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C33H47N5O5/c1-23(2)20-38(31(40)30-35-26-13-7-8-15-28(26)37(30)17-11-12-18-42-6)25-19-24(29(39)27-14-9-10-16-34-27)21-36(22-25)32(41)43-33(3,4)5/h7-10,13-16,23-25,29,39H,11-12,17-22H2,1-6H3/t24?,25-,29+/m0/s1
• InChIKey: NQRAHTSSTPDUHI-ZZEMQPTCSA-N
• XLogP: 5.32
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59356601) is tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2CC([C@@H](O)c3ccccn3)CN(C(=O)OC(C)(C)C)C2)nc2ccccc21.

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

The InChIKey is NQRAHTSSTPDUHI-ZZEMQPTCSA-N. The full InChI is InChI=1S/C33H47N5O5/c1-23(2)20-38(31(40)30-35-26-13-7-8-15-28(26)37(30)17-11-12-18-42-6)25-19-24(29(39)27-14-9-10-16-34-27)21-36(22-25)32(41)43-33(3,4)5/h7-10,13-16,23-25,29,39H,11-12,17-22H2,1-6H3/t24?,25-,29+/m0/s1.

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

tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59356601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).