16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid

C41H62ClN3O13S — CID 162233192

About 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid

16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid (PubChem CID 162233192) has the molecular formula C41H62ClN3O13S and a molecular weight of 872.47 g/mol. Its IUPAC name is 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid.

Molecular Properties

• Compound Name: 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid
• PubChem CID: 162233192
• Molecular Formula: C41H62ClN3O13S
• Molecular Weight: 872.47 g/mol
• Exact Mass: 871.37
• IUPAC Name: 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1Cl
• InChI: InChI=1S/C41H62ClN3O13S/c42-36-29-35(18-19-37(36)58-23-13-11-9-7-5-3-1-2-4-6-8-10-12-16-39(47)48)59(52,53)45-38-20-17-33(30-44-38)41(51)43-21-24-55-26-27-56-31-34(46)15-14-22-54-25-28-57-32-40(49)50/h17-20,29-30H,1-16,21-28,31-32H2,(H,43,51)(H,44,45)(H,47,48)(H,49,50)
• InChIKey: ZVSDCBYABQSRGK-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 225.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.47
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid?

The IUPAC name of 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid (CID 162233192) is 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid.

What is the SMILES notation for 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid?

The canonical SMILES for 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1Cl.

What is the InChIKey of 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid?

The InChIKey is ZVSDCBYABQSRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62ClN3O13S/c42-36-29-35(18-19-37(36)58-23-13-11-9-7-5-3-1-2-4-6-8-10-12-16-39(47)48)59(52,53)45-38-20-17-33(30-44-38)41(51)43-21-24-55-26-27-56-31-34(46)15-14-22-54-25-28-57-32-40(49)50/h17-20,29-30H,1-16,21-28,31-32H2,(H,43,51)(H,44,45)(H,47,48)(H,49,50).

What are the key properties of 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid?

16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid has a molecular weight of 872.47 g/mol, XLogP of 6.69, 38 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]-2-chlorophenoxy]hexadecanoic acid is sourced from PubChem (CID 162233192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).