Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

C₃₀H₄₀N₄O₇ — CID 134248435

About Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (PubChem CID 134248435) has the molecular formula C₃₀H₄₀N₄O₇ and a molecular weight of 568.67 g/mol. Its IUPAC name is oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
• PubChem CID: 134248435
• Molecular Formula: C₃₀H₄₀N₄O₇
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.29
• IUPAC Name: oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3cc(OCCNC(C(=O)OC4CCOC4)C(C)O)ccc3n2CC2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C30H40N4O7/c1-19-14-22(17-33(3)29(19)36)28-32-25-15-23(4-5-26(25)34(28)16-21-6-10-38-11-7-21)40-13-9-31-27(20(2)35)30(37)41-24-8-12-39-18-24/h4-5,14-15,17,20-21,24,27,31,35H,6-13,16,18H2,1-3H3
• InChIKey: BKOSWPPUAACYII-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 126.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The IUPAC name of Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (CID 134248435) is oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.

What is the SMILES notation for Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The canonical SMILES for Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3cc(OCCNC(C(=O)OC4CCOC4)C(C)O)ccc3n2CC2CCOCC2)cn(C)c1=O.

What is the InChIKey of Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The InChIKey is BKOSWPPUAACYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-19-14-22(17-33(3)29(19)36)28-32-25-15-23(4-5-26(25)34(28)16-21-6-10-38-11-7-21)40-13-9-31-27(20(2)35)30(37)41-24-8-12-39-18-24/h4-5,14-15,17,20-21,24,27,31,35H,6-13,16,18H2,1-3H3.

What are the key properties of Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate has a molecular weight of 568.67 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134248435 — identifiers, structure, computed properties (public domain)

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