2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate

C19H23N2O8S3- — CID 58066964

About 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate

2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate (PubChem CID 58066964) has the molecular formula C19H23N2O8S3- and a molecular weight of 503.60 g/mol. Its IUPAC name is 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate
• PubChem CID: 58066964
• Molecular Formula: C19H23N2O8S3-
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.06
• IUPAC Name: 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate
• SMILES: O=C(CCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)CCSSc1ccccn1
• InChI: InChI=1S/C19H24N2O8S3/c22-14(10-12-30-31-16-8-5-6-11-20-16)7-3-1-2-4-9-18(24)29-21-17(23)13-15(19(21)25)32(26,27)28/h5-6,8,11,15H,1-4,7,9-10,12-13H2,(H,26,27,28)/p-1
• InChIKey: FYFYCTQJHHGCOZ-UHFFFAOYSA-M
• XLogP: 2.25
• TPSA: 150.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate?

The IUPAC name of 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate (CID 58066964) is 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate.

What is the SMILES notation for 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate?

The canonical SMILES for 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate is O=C(CCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)CCSSc1ccccn1.

What is the InChIKey of 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate?

The InChIKey is FYFYCTQJHHGCOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2O8S3/c22-14(10-12-30-31-16-8-5-6-11-20-16)7-3-1-2-4-9-18(24)29-21-17(23)13-15(19(21)25)32(26,27)28/h5-6,8,11,15H,1-4,7,9-10,12-13H2,(H,26,27,28)/p-1.

What are the key properties of 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate?

2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate has a molecular weight of 503.60 g/mol, XLogP of 2.25, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate is sourced from PubChem (CID 58066964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).