2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C44H68Cl2N4O13S — CID 159426129

About 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 159426129) has the molecular formula C44H68Cl2N4O13S and a molecular weight of 964.02 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 159426129
• Molecular Formula: C44H68Cl2N4O13S
• Molecular Weight: 964.02 g/mol
• Exact Mass: 962.39
• IUPAC Name: 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1cc(Cl)c(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1Cl
• InChI: InChI=1S/C44H68Cl2N4O13S/c1-44(2,3)63-41(54)19-15-13-11-9-7-5-4-6-8-10-12-14-16-22-62-38-28-37(46)39(29-36(38)45)64(56,57)50-43-48-30-34(31-49-43)42(55)47-20-23-59-25-26-60-32-35(51)18-17-21-58-24-27-61-33-40(52)53/h28-31H,4-27,32-33H2,1-3H3,(H,47,55)(H,52,53)(H,48,49,50)
• InChIKey: CIKUGEAVPUXLDN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 227.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.02
LogP ≤ 5	8.00
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-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 159426129) is 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]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-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1cc(Cl)c(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1Cl.

What is the InChIKey of 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The InChIKey is CIKUGEAVPUXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68Cl2N4O13S/c1-44(2,3)63-41(54)19-15-13-11-9-7-5-4-6-8-10-12-14-16-22-62-38-28-37(46)39(29-36(38)45)64(56,57)50-43-48-30-34(31-49-43)42(55)47-20-23-59-25-26-60-32-35(51)18-17-21-58-24-27-61-33-40(52)53/h28-31H,4-27,32-33H2,1-3H3,(H,47,55)(H,52,53)(H,48,49,50).

What are the key properties of 2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 964.02 g/mol, XLogP of 8.00, 38 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-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 159426129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).