12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid

C37H55N3O13S — CID 160607509

About 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid

12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid (PubChem CID 160607509) has the molecular formula C37H55N3O13S and a molecular weight of 781.92 g/mol. Its IUPAC name is 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid
• PubChem CID: 160607509
• Molecular Formula: C37H55N3O13S
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.35
• IUPAC Name: 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C37H55N3O13S/c41-31(11-10-20-49-23-26-52-29-36(44)45)28-51-25-24-50-22-19-38-37(46)30-13-18-34(39-27-30)40-54(47,48)33-16-14-32(15-17-33)53-21-9-7-5-3-1-2-4-6-8-12-35(42)43/h13-18,27H,1-12,19-26,28-29H2,(H,38,46)(H,39,40)(H,42,43)(H,44,45)
• InChIKey: RFBOCDSQVSQLFL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 225.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	4.48
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 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid?

The IUPAC name of 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid (CID 160607509) is 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid.

What is the SMILES notation for 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid?

The canonical SMILES for 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid is O=C(O)CCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid?

The InChIKey is RFBOCDSQVSQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O13S/c41-31(11-10-20-49-23-26-52-29-36(44)45)28-51-25-24-50-22-19-38-37(46)30-13-18-34(39-27-30)40-54(47,48)33-16-14-32(15-17-33)53-21-9-7-5-3-1-2-4-6-8-12-35(42)43/h13-18,27H,1-12,19-26,28-29H2,(H,38,46)(H,39,40)(H,42,43)(H,44,45).

What are the key properties of 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid?

12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid has a molecular weight of 781.92 g/mol, XLogP of 4.48, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid is sourced from PubChem (CID 160607509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).