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

C40H53FN4O13S — CID 163516077

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

2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 163516077) has the molecular formula C40H53FN4O13S and a molecular weight of 848.94 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 163516077
• Molecular Formula: C40H53FN4O13S
• Molecular Weight: 848.94 g/mol
• Exact Mass: 848.33
• IUPAC Name: 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C40H53FN4O13S/c1-40(2,3)58-37(49)10-6-4-5-8-29-24-33(13-16-35(29)41)57-32-11-14-34(15-12-32)59(51,52)45-39-43-25-30(26-44-39)38(50)42-17-19-54-21-22-55-27-31(46)9-7-18-53-20-23-56-28-36(47)48/h11-16,24-26H,4-10,17-23,27-28H2,1-3H3,(H,42,50)(H,47,48)(H,43,44,45)
• InChIKey: BHBWNOINBJKEGR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 227.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 163516077) is 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn3)cc2)ccc1F.

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

The InChIKey is BHBWNOINBJKEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN4O13S/c1-40(2,3)58-37(49)10-6-4-5-8-29-24-33(13-16-35(29)41)57-32-11-14-34(15-12-32)59(51,52)45-39-43-25-30(26-44-39)38(50)42-17-19-54-21-22-55-27-31(46)9-7-18-53-20-23-56-28-36(47)48/h11-16,24-26H,4-10,17-23,27-28H2,1-3H3,(H,42,50)(H,47,48)(H,43,44,45).

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

2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 848.94 g/mol, XLogP of 4.88, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-[2-[[2-[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 163516077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).