14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid

C38H58N4O12S — CID 166976226

About 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid

14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid (PubChem CID 166976226) has the molecular formula C38H58N4O12S and a molecular weight of 794.96 g/mol. Its IUPAC name is 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid.

Molecular Properties

• Compound Name: 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid
• PubChem CID: 166976226
• Molecular Formula: C38H58N4O12S
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.38
• IUPAC Name: 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c1
• InChI: InChI=1S/C38H58N4O12S/c43-35(39-19-21-51-24-26-54-30-37(46)47)29-53-25-23-52-22-20-40-38(48)32-17-18-34(41-28-32)42-55(49,50)33-15-12-14-31(27-33)13-10-8-6-4-2-1-3-5-7-9-11-16-36(44)45/h12,14-15,17-18,27-28H,1-11,13,16,19-26,29-30H2,(H,39,43)(H,40,48)(H,41,42)(H,44,45)(H,46,47)
• InChIKey: PWVIHSMCECKDAR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 228.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid?

The IUPAC name of 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid (CID 166976226) is 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid.

What is the SMILES notation for 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid?

The canonical SMILES for 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid is O=C(O)CCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c1.

What is the InChIKey of 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid?

The InChIKey is PWVIHSMCECKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O12S/c43-35(39-19-21-51-24-26-54-30-37(46)47)29-53-25-23-52-22-20-40-38(48)32-17-18-34(41-28-32)42-55(49,50)33-15-12-14-31(27-33)13-10-8-6-4-2-1-3-5-7-9-11-16-36(44)45/h12,14-15,17-18,27-28H,1-11,13,16,19-26,29-30H2,(H,39,43)(H,40,48)(H,41,42)(H,44,45)(H,46,47).

What are the key properties of 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid?

14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid has a molecular weight of 794.96 g/mol, XLogP of 4.19, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]tetradecanoic acid is sourced from PubChem (CID 166976226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).