2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid

C22H38N2O13S — CID 159575665

About 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid

2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid (PubChem CID 159575665) has the molecular formula C22H38N2O13S and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
• PubChem CID: 159575665
• Molecular Formula: C22H38N2O13S
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(CS(=O)(=O)O)NC(=O)COC=O
• InChI: InChI=1S/C22H38N2O13S/c1-18(26)13-35-11-10-34-8-6-23-21(28)14-36-12-9-33-7-2-3-20(27)5-4-19(16-38(30,31)32)24-22(29)15-37-17-25/h17,19H,2-16H2,1H3,(H,23,28)(H,24,29)(H,30,31,32)
• InChIKey: QGVQQVKQNITIPH-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 209.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?

The IUPAC name of 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid (CID 159575665) is 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid.

What is the SMILES notation for 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?

The canonical SMILES for 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid is CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(CS(=O)(=O)O)NC(=O)COC=O.

What is the InChIKey of 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?

The InChIKey is QGVQQVKQNITIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O13S/c1-18(26)13-35-11-10-34-8-6-23-21(28)14-36-12-9-33-7-2-3-20(27)5-4-19(16-38(30,31)32)24-22(29)15-37-17-25/h17,19H,2-16H2,1H3,(H,23,28)(H,24,29)(H,30,31,32).

What are the key properties of 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid?

2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid has a molecular weight of 570.61 g/mol, XLogP of -1.57, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-formyloxyacetyl)amino]-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid is sourced from PubChem (CID 159575665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).