5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid

C28H39NO8S — CID 67873493

About 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid

5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid (PubChem CID 67873493) has the molecular formula C28H39NO8S and a molecular weight of 549.69 g/mol. Its IUPAC name is 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
• PubChem CID: 67873493
• Molecular Formula: C28H39NO8S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.24
• IUPAC Name: 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
• SMILES: COc1ccc(CCCCCCCCOc2ccc(S(O)(O)CCCCC(=O)O)nc2C=CC(=O)O)cc1
• InChI: InChI=1S/C28H39NO8S/c1-36-23-14-12-22(13-15-23)10-6-4-2-3-5-8-20-37-25-17-18-26(29-24(25)16-19-28(32)33)38(34,35)21-9-7-11-27(30)31/h12-19,34-35H,2-11,20-21H2,1H3,(H,30,31)(H,32,33)
• InChIKey: NNQLZGBJQREIJD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 146.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid?

The IUPAC name of 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid (CID 67873493) is 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid.

What is the SMILES notation for 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid?

The canonical SMILES for 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid is COc1ccc(CCCCCCCCOc2ccc(S(O)(O)CCCCC(=O)O)nc2C=CC(=O)O)cc1.

What is the InChIKey of 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid?

The InChIKey is NNQLZGBJQREIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO8S/c1-36-23-14-12-22(13-15-23)10-6-4-2-3-5-8-20-37-25-17-18-26(29-24(25)16-19-28(32)33)38(34,35)21-9-7-11-27(30)31/h12-19,34-35H,2-11,20-21H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid?

5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid has a molecular weight of 549.69 g/mol, XLogP of 6.51, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid is sourced from PubChem (CID 67873493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).