2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C41H54FN3O13S — CID 157144767

About 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 157144767) has the molecular formula C41H54FN3O13S and a molecular weight of 847.96 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 157144767
• Molecular Formula: C41H54FN3O13S
• Molecular Weight: 847.96 g/mol
• Exact Mass: 847.34
• IUPAC Name: 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C41H54FN3O13S/c1-41(2,3)58-39(49)10-6-4-5-8-30-26-34(14-17-36(30)42)57-33-12-15-35(16-13-33)59(51,52)45-37-18-11-31(27-44-37)40(50)43-19-21-54-23-24-55-28-32(46)9-7-20-53-22-25-56-29-38(47)48/h11-18,26-27H,4-10,19-25,28-29H2,1-3H3,(H,43,50)(H,44,45)(H,47,48)
• InChIKey: SDITXWVOMYKPDZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 214.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.96
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
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 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 157144767) is 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The InChIKey is SDITXWVOMYKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54FN3O13S/c1-41(2,3)58-39(49)10-6-4-5-8-30-26-34(14-17-36(30)42)57-33-12-15-35(16-13-33)59(51,52)45-37-18-11-31(27-44-37)40(50)43-19-21-54-23-24-55-28-32(46)9-7-20-53-22-25-56-29-38(47)48/h11-18,26-27H,4-10,19-25,28-29H2,1-3H3,(H,43,50)(H,44,45)(H,47,48).

What are the key properties of 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 847.96 g/mol, XLogP of 5.49, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-[2-[[6-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 157144767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).