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

IUPACcyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
SMILESCOCCC(CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)OC1CCCC1
InChIInChI=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)
InChIKeyPTGPSUBVRZMZAI-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.20
Rot. Bonds11

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 Namecyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
PubChem CID148967787
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Namecyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
SMILESCOCCC(CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)OC1CCCC1
InChIInChI=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)
InChIKeyPTGPSUBVRZMZAI-UHFFFAOYSA-N
XLogP5.20
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).