1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C26H28N4O14S6 — CID 158024967

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 158024967) has the molecular formula C26H28N4O14S6 and a molecular weight of 812.93 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
• PubChem CID: 158024967
• Molecular Formula: C26H28N4O14S6
• Molecular Weight: 812.93 g/mol
• Exact Mass: 811.99
• IUPAC Name: 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
• SMILES: O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O.O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O
• InChI: InChI=1S/2C13H14N2O7S3/c2*16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h2*1-3,7,9H,4-6,8H2,(H,19,20,21)
• InChIKey: FGMMTYIIGHQHMN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 261.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?

The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 158024967) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?

The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O.O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O.

What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?

The InChIKey is FGMMTYIIGHQHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O7S3/c2*16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h2*1-3,7,9H,4-6,8H2,(H,19,20,21).

What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 812.93 g/mol, XLogP of 2.15, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 158024967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).