14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid

C38H58N4O13S — CID 161351714

About 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid

14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid (PubChem CID 161351714) has the molecular formula C38H58N4O13S and a molecular weight of 810.96 g/mol. Its IUPAC name is 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid.

Molecular Properties

• Compound Name: 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid
• PubChem CID: 161351714
• Molecular Formula: C38H58N4O13S
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.37
• IUPAC Name: 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C38H58N4O13S/c43-35(39-17-20-51-23-25-54-29-37(46)47)28-53-24-22-52-21-18-40-38(48)31-26-41-34(42-27-31)30-56(49,50)33-15-13-32(14-16-33)55-19-11-9-7-5-3-1-2-4-6-8-10-12-36(44)45/h13-16,26-27H,1-12,17-25,28-30H2,(H,39,43)(H,40,48)(H,44,45)(H,46,47)
• InChIKey: KPSMFYSCOAGFCZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 238.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	3.59
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 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid?

The IUPAC name of 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid (CID 161351714) is 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid.

What is the SMILES notation for 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid?

The canonical SMILES for 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid is O=C(O)CCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid?

The InChIKey is KPSMFYSCOAGFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O13S/c43-35(39-17-20-51-23-25-54-29-37(46)47)28-53-24-22-52-21-18-40-38(48)31-26-41-34(42-27-31)30-56(49,50)33-15-13-32(14-16-33)55-19-11-9-7-5-3-1-2-4-6-8-10-12-36(44)45/h13-16,26-27H,1-12,17-25,28-30H2,(H,39,43)(H,40,48)(H,44,45)(H,46,47).

What are the key properties of 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid?

14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid has a molecular weight of 810.96 g/mol, XLogP of 3.59, 35 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]methylsulfonyl]phenoxy]tetradecanoic acid is sourced from PubChem (CID 161351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).