2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate

C₂₈H₃₉N₃O₅ — CID 158699026

About 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate

2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate (PubChem CID 158699026) has the molecular formula C₂₈H₃₉N₃O₅ and a molecular weight of 497.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
• PubChem CID: 158699026
• Molecular Formula: C₂₈H₃₉N₃O₅
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
• SMILES: COCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CCC(C(=O)OCC(C)(C)C)[C@@H](C)O)ccc21
• InChI: InChI=1S/C28H39N3O5/c1-18-14-21(16-30(6)26(18)33)25-29-23-15-20(9-11-24(23)31(25)12-13-35-7)8-10-22(19(2)32)27(34)36-17-28(3,4)5/h9,11,14-16,19,22,32H,8,10,12-13,17H2,1-7H3/t19-,22?/m1/s1
• InChIKey: IHHMEYHXXPVPBV-LCQOSCCDSA-N
• XLogP: 3.88
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The IUPAC name of 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate (CID 158699026) is 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate.

What is the SMILES notation for 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The canonical SMILES for 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate is COCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CCC(C(=O)OCC(C)(C)C)[C@@H](C)O)ccc21.

What is the InChIKey of 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The InChIKey is IHHMEYHXXPVPBV-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-18-14-21(16-30(6)26(18)33)25-29-23-15-20(9-11-24(23)31(25)12-13-35-7)8-10-22(19(2)32)27(34)36-17-28(3,4)5/h9,11,14-16,19,22,32H,8,10,12-13,17H2,1-7H3/t19-,22?/m1/s1.

What are the key properties of 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate has a molecular weight of 497.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate is sourced from PubChem (CID 158699026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158699026 — identifiers, structure, computed properties (public domain)

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