20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid

C44H70N4O13S — CID 146666312

About 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid

20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid (PubChem CID 146666312) has the molecular formula C44H70N4O13S and a molecular weight of 895.13 g/mol. Its IUPAC name is 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid.

Molecular Properties

• Compound Name: 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid
• PubChem CID: 146666312
• Molecular Formula: C44H70N4O13S
• Molecular Weight: 895.13 g/mol
• Exact Mass: 894.47
• IUPAC Name: 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C44H70N4O13S/c49-41(45-25-28-57-31-33-60-36-43(52)53)35-59-32-30-58-29-26-46-44(54)37-19-24-40(47-34-37)48-62(55,56)39-22-20-38(21-23-39)61-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-42(50)51/h19-24,34H,1-18,25-33,35-36H2,(H,45,49)(H,46,54)(H,47,48)(H,50,51)(H,52,53)
• InChIKey: NDIXRYQUDDLFJH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 238.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.13
LogP ≤ 5	6.36
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 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid?

The IUPAC name of 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid (CID 146666312) is 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid.

What is the SMILES notation for 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid?

The canonical SMILES for 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid?

The InChIKey is NDIXRYQUDDLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N4O13S/c49-41(45-25-28-57-31-33-60-36-43(52)53)35-59-32-30-58-29-26-46-44(54)37-19-24-40(47-34-37)48-62(55,56)39-22-20-38(21-23-39)61-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-42(50)51/h19-24,34H,1-18,25-33,35-36H2,(H,45,49)(H,46,54)(H,47,48)(H,50,51)(H,52,53).

What are the key properties of 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid?

20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid has a molecular weight of 895.13 g/mol, XLogP of 6.36, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid is sourced from PubChem (CID 146666312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).