(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride

C23H36Cl2N4O4 — CID 67320540

About (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride

(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 67320540) has the molecular formula C23H36Cl2N4O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 67320540
• Molecular Formula: C23H36Cl2N4O4
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.21
• IUPAC Name: (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)O)C2)nc2ccccc21.Cl.Cl
• InChI: InChI=1S/C23H34N4O4.2ClH/c1-16(2)15-27(18-12-17(23(29)30)13-24-14-18)22(28)21-25-19-8-4-5-9-20(19)26(21)10-6-7-11-31-3;;/h4-5,8-9,16-18,24H,6-7,10-15H2,1-3H3,(H,29,30);2*1H/t17-,18+;;/m1../s1
• InChIKey: PWZFOLIGTNCNKI-WCRQIBMVSA-N
• XLogP: 3.47
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.47
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)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride (CID 67320540) is (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride.

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

The canonical SMILES for (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)O)C2)nc2ccccc21.Cl.Cl.

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

The InChIKey is PWZFOLIGTNCNKI-WCRQIBMVSA-N. The full InChI is InChI=1S/C23H34N4O4.2ClH/c1-16(2)15-27(18-12-17(23(29)30)13-24-14-18)22(28)21-25-19-8-4-5-9-20(19)26(21)10-6-7-11-31-3;;/h4-5,8-9,16-18,24H,6-7,10-15H2,1-3H3,(H,29,30);2*1H/t17-,18+;;/m1../s1.

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

(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 503.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67320540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).