10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid

C40H55N5O13S — CID 166976167

About 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid

10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid (PubChem CID 166976167) has the molecular formula C40H55N5O13S and a molecular weight of 845.97 g/mol. Its IUPAC name is 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid.

Molecular Properties

• Compound Name: 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid
• PubChem CID: 166976167
• Molecular Formula: C40H55N5O13S
• Molecular Weight: 845.97 g/mol
• Exact Mass: 845.35
• IUPAC Name: 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid
• SMILES: O=C(O)CCCCCCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1
• InChI: InChI=1S/C40H55N5O13S/c46-36(41-18-20-54-23-25-57-30-38(49)50)29-56-24-22-55-21-19-42-39(51)33-26-43-40(44-27-33)45-59(52,53)35-16-12-32(13-17-35)28-58-34-14-10-31(11-15-34)8-6-4-2-1-3-5-7-9-37(47)48/h10-17,26-27H,1-9,18-25,28-30H2,(H,41,46)(H,42,51)(H,47,48)(H,49,50)(H,43,44,45)
• InChIKey: XZPZTIROCVRKGY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 250.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.97
LogP ≤ 5	3.60
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 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid?

The IUPAC name of 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid (CID 166976167) is 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid.

What is the SMILES notation for 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid?

The canonical SMILES for 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid is O=C(O)CCCCCCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1.

What is the InChIKey of 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid?

The InChIKey is XZPZTIROCVRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O13S/c46-36(41-18-20-54-23-25-57-30-38(49)50)29-56-24-22-55-21-19-42-39(51)33-26-43-40(44-27-33)45-59(52,53)35-16-12-32(13-17-35)28-58-34-14-10-31(11-15-34)8-6-4-2-1-3-5-7-9-37(47)48/h10-17,26-27H,1-9,18-25,28-30H2,(H,41,46)(H,42,51)(H,47,48)(H,49,50)(H,43,44,45).

What are the key properties of 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid?

10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid has a molecular weight of 845.97 g/mol, XLogP of 3.60, 33 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]methoxy]phenyl]decanoic acid is sourced from PubChem (CID 166976167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).