16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid

C46H65FN4O13S — CID 146666091

About 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid

16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid (PubChem CID 146666091) has the molecular formula C46H65FN4O13S and a molecular weight of 933.11 g/mol. Its IUPAC name is 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid.

Molecular Properties

• Compound Name: 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid
• PubChem CID: 146666091
• Molecular Formula: C46H65FN4O13S
• Molecular Weight: 933.11 g/mol
• Exact Mass: 932.43
• IUPAC Name: 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C46H65FN4O13S/c47-41-22-19-39(32-36(41)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-44(53)54)64-38-17-20-40(21-18-38)65(58,59)51-42-23-16-37(33-50-42)46(57)49-25-27-61-28-30-62-34-43(52)48-24-26-60-29-31-63-35-45(55)56/h16-23,32-33H,1-15,24-31,34-35H2,(H,48,52)(H,49,57)(H,50,51)(H,53,54)(H,55,56)
• InChIKey: BBCDWYWARRLIJN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 238.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.11
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
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-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid?

The IUPAC name of 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid (CID 146666091) is 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid.

What is the SMILES notation for 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid?

The canonical SMILES for 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid?

The InChIKey is BBCDWYWARRLIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65FN4O13S/c47-41-22-19-39(32-36(41)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-44(53)54)64-38-17-20-40(21-18-38)65(58,59)51-42-23-16-37(33-50-42)46(57)49-25-27-61-28-30-62-34-43(52)48-24-26-60-29-31-63-35-45(55)56/h16-23,32-33H,1-15,24-31,34-35H2,(H,48,52)(H,49,57)(H,50,51)(H,53,54)(H,55,56).

What are the key properties of 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid?

16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid has a molecular weight of 933.11 g/mol, XLogP of 6.90, 38 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]-2-fluorophenyl]hexadecanoic acid is sourced from PubChem (CID 146666091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).