cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate

C31H41N3O5 — CID 148967787

About cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate

cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate (PubChem CID 148967787) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
• PubChem CID: 148967787
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
• SMILES: COCCC(CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)OC1CCCC1
• InChI: InChI=1S/C31H41N3O5/c1-21-17-25(19-32-30(21)35)29-33-27-18-22(8-10-28(27)34(29)20-23-11-15-38-16-12-23)7-9-24(13-14-37-2)31(36)39-26-5-3-4-6-26/h8,10,17-19,23-24,26H,3-7,9,11-16,20H2,1-2H3,(H,32,35)
• InChIKey: PTGPSUBVRZMZAI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate?

The IUPAC name of cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate (CID 148967787) is cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate.

What is the SMILES notation for cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate?

The canonical SMILES for cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate is COCCC(CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate?

The InChIKey is PTGPSUBVRZMZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-21-17-25(19-32-30(21)35)29-33-27-18-22(8-10-28(27)34(29)20-23-11-15-38-16-12-23)7-9-24(13-14-37-2)31(36)39-26-5-3-4-6-26/h8,10,17-19,23-24,26H,3-7,9,11-16,20H2,1-2H3,(H,32,35).

What are the key properties of cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate?

cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate has a molecular weight of 535.69 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate is sourced from PubChem (CID 148967787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).