6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid

C38H50N4O13S — CID 163416371

About 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid

6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid (PubChem CID 163416371) has the molecular formula C38H50N4O13S and a molecular weight of 802.90 g/mol. Its IUPAC name is 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid
• PubChem CID: 163416371
• Molecular Formula: C38H50N4O13S
• Molecular Weight: 802.90 g/mol
• Exact Mass: 802.31
• IUPAC Name: 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid
• SMILES: O=C(O)CCCCCc1ccc(CCOc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)cc1
• InChI: InChI=1S/C38H50N4O13S/c43-32(6-4-18-51-21-24-54-28-36(46)47)27-53-23-22-52-20-17-39-37(48)31-25-40-38(41-26-31)42-56(49,50)34-14-12-33(13-15-34)55-19-16-30-10-8-29(9-11-30)5-2-1-3-7-35(44)45/h8-15,25-26H,1-7,16-24,27-28H2,(H,39,48)(H,44,45)(H,46,47)(H,40,41,42)
• InChIKey: DEXMFONFGVRAFO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 238.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.90
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid?

The IUPAC name of 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid (CID 163416371) is 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid.

What is the SMILES notation for 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid?

The canonical SMILES for 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid is O=C(O)CCCCCc1ccc(CCOc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)cc1.

What is the InChIKey of 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid?

The InChIKey is DEXMFONFGVRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O13S/c43-32(6-4-18-51-21-24-54-28-36(46)47)27-53-23-22-52-20-17-39-37(48)31-25-40-38(41-26-31)42-56(49,50)34-14-12-33(13-15-34)55-19-16-30-10-8-29(9-11-30)5-2-1-3-7-35(44)45/h8-15,25-26H,1-7,16-24,27-28H2,(H,39,48)(H,44,45)(H,46,47)(H,40,41,42).

What are the key properties of 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid?

6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid has a molecular weight of 802.90 g/mol, XLogP of 3.32, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]ethyl]phenyl]hexanoic acid is sourced from PubChem (CID 163416371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).