18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid

C41H65N5O12S — CID 146666194

About 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid

18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid (PubChem CID 146666194) has the molecular formula C41H65N5O12S and a molecular weight of 852.06 g/mol. Its IUPAC name is 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid.

Molecular Properties

• Compound Name: 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid
• PubChem CID: 146666194
• Molecular Formula: C41H65N5O12S
• Molecular Weight: 852.06 g/mol
• Exact Mass: 851.44
• IUPAC Name: 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C41H65N5O12S/c47-37(42-22-24-55-27-29-58-33-39(50)51)32-57-28-26-56-25-23-43-40(52)35-30-44-41(45-31-35)46-59(53,54)36-20-18-34(19-21-36)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-38(48)49/h18-21,30-31H,1-17,22-29,32-33H2,(H,42,47)(H,43,52)(H,48,49)(H,50,51)(H,44,45,46)
• InChIKey: GJGPYZHLRFDCRX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 241.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.06
LogP ≤ 5	5.14
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 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The IUPAC name of 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid (CID 146666194) is 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid.

What is the SMILES notation for 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The canonical SMILES for 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

The InChIKey is GJGPYZHLRFDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N5O12S/c47-37(42-22-24-55-27-29-58-33-39(50)51)32-57-28-26-56-25-23-43-40(52)35-30-44-41(45-31-35)46-59(53,54)36-20-18-34(19-21-36)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-38(48)49/h18-21,30-31H,1-17,22-29,32-33H2,(H,42,47)(H,43,52)(H,48,49)(H,50,51)(H,44,45,46).

What are the key properties of 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid?

18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid has a molecular weight of 852.06 g/mol, XLogP of 5.14, 38 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid is sourced from PubChem (CID 146666194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).