6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid

C35H44FN5O13S — CID 176592580

About 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid

6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid (PubChem CID 176592580) has the molecular formula C35H44FN5O13S and a molecular weight of 793.82 g/mol. Its IUPAC name is 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid
• PubChem CID: 176592580
• Molecular Formula: C35H44FN5O13S
• Molecular Weight: 793.82 g/mol
• Exact Mass: 793.26
• IUPAC Name: 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid
• SMILES: O=C(O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C35H44FN5O13S/c36-30-11-8-28(20-25(30)4-2-1-3-5-32(43)44)54-27-6-9-29(10-7-27)55(48,49)41-35-39-21-26(22-40-35)34(47)38-13-15-51-16-18-52-23-31(42)37-12-14-50-17-19-53-24-33(45)46/h6-11,20-22H,1-5,12-19,23-24H2,(H,37,42)(H,38,47)(H,43,44)(H,45,46)(H,39,40,41)
• InChIKey: XLCGBWQNRARIAH-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 250.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.82
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
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-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid?

The IUPAC name of 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid (CID 176592580) is 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid.

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

The canonical SMILES for 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid is O=C(O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F.

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

The InChIKey is XLCGBWQNRARIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O13S/c36-30-11-8-28(20-25(30)4-2-1-3-5-32(43)44)54-27-6-9-29(10-7-27)55(48,49)41-35-39-21-26(22-40-35)34(47)38-13-15-51-16-18-52-23-31(42)37-12-14-50-17-19-53-24-33(45)46/h6-11,20-22H,1-5,12-19,23-24H2,(H,37,42)(H,38,47)(H,43,44)(H,45,46)(H,39,40,41).

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

6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid has a molecular weight of 793.82 g/mol, XLogP of 2.39, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]hexanoic acid is sourced from PubChem (CID 176592580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).