8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid

C37H48FN5O13S — CID 146666303

About 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid

8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid (PubChem CID 146666303) has the molecular formula C37H48FN5O13S and a molecular weight of 821.88 g/mol. Its IUPAC name is 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid.

Molecular Properties

• Compound Name: 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid
• PubChem CID: 146666303
• Molecular Formula: C37H48FN5O13S
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.30
• IUPAC Name: 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid
• SMILES: O=C(O)CCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C37H48FN5O13S/c38-32-13-10-30(22-27(32)6-4-2-1-3-5-7-34(45)46)56-29-8-11-31(12-9-29)57(50,51)43-37-41-23-28(24-42-37)36(49)40-15-17-53-18-20-54-25-33(44)39-14-16-52-19-21-55-26-35(47)48/h8-13,22-24H,1-7,14-21,25-26H2,(H,39,44)(H,40,49)(H,45,46)(H,47,48)(H,41,42,43)
• InChIKey: CQIGXFMRRSPIMW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 250.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	3.17
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 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid?

The IUPAC name of 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid (CID 146666303) is 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid.

What is the SMILES notation for 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid?

The canonical SMILES for 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid is O=C(O)CCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid?

The InChIKey is CQIGXFMRRSPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48FN5O13S/c38-32-13-10-30(22-27(32)6-4-2-1-3-5-7-34(45)46)56-29-8-11-31(12-9-29)57(50,51)43-37-41-23-28(24-42-37)36(49)40-15-17-53-18-20-54-25-33(44)39-14-16-52-19-21-55-26-35(47)48/h8-13,22-24H,1-7,14-21,25-26H2,(H,39,44)(H,40,49)(H,45,46)(H,47,48)(H,41,42,43).

What are the key properties of 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid?

8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid has a molecular weight of 821.88 g/mol, XLogP of 3.17, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]octanoic acid is sourced from PubChem (CID 146666303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).