(2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid

C25H31N3O5 — CID 161437362

About (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid

(2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid (PubChem CID 161437362) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid
• PubChem CID: 161437362
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid
• SMILES: COC[C@H](CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)O
• InChI: InChI=1S/C25H31N3O5/c1-16-11-20(13-26-24(16)29)23-27-21-12-17(3-5-19(15-32-2)25(30)31)4-6-22(21)28(23)14-18-7-9-33-10-8-18/h4,6,11-13,18-19H,3,5,7-10,14-15H2,1-2H3,(H,26,29)(H,30,31)/t19-/m0/s1
• InChIKey: VYVALRCIMKQTNI-IBGZPJMESA-N
• XLogP: 3.41
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid (CID 161437362) is (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid.

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

The canonical SMILES for (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid is COC[C@H](CCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)O.

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

The InChIKey is VYVALRCIMKQTNI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16-11-20(13-26-24(16)29)23-27-21-12-17(3-5-19(15-32-2)25(30)31)4-6-22(21)28(23)14-18-7-9-33-10-8-18/h4,6,11-13,18-19H,3,5,7-10,14-15H2,1-2H3,(H,26,29)(H,30,31)/t19-/m0/s1.

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

(2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid has a molecular weight of 453.54 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid is sourced from PubChem (CID 161437362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).