sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate

C19H22N3NaO10S3 — CID 23669820

About sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate

sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate (PubChem CID 23669820) has the molecular formula C19H22N3NaO10S3 and a molecular weight of 571.59 g/mol. Its IUPAC name is sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate
• PubChem CID: 23669820
• Molecular Formula: C19H22N3NaO10S3
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.04
• IUPAC Name: sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate
• SMILES: O=C(CCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)NCC(=O)OCCSSc1ccccn1.[Na+]
• InChI: InChI=1S/C19H23N3O10S3.Na/c23-14(21-12-18(26)31-9-10-33-34-15-6-3-4-8-20-15)5-1-2-7-17(25)32-22-16(24)11-13(19(22)27)35(28,29)30;/h3-4,6,8,13H,1-2,5,7,9-12H2,(H,21,23)(H,28,29,30);/q;+1/p-1
• InChIKey: QXAKCMSPGICIQR-UHFFFAOYSA-M
• XLogP: -2.82
• TPSA: 189.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate?

The IUPAC name of sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate (CID 23669820) is sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate?

The canonical SMILES for sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate is O=C(CCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)NCC(=O)OCCSSc1ccccn1.[Na+].

What is the InChIKey of sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate?

The InChIKey is QXAKCMSPGICIQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N3O10S3.Na/c23-14(21-12-18(26)31-9-10-33-34-15-6-3-4-8-20-15)5-1-2-7-17(25)32-22-16(24)11-13(19(22)27)35(28,29)30;/h3-4,6,8,13H,1-2,5,7,9-12H2,(H,21,23)(H,28,29,30);/q;+1/p-1.

What are the key properties of sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate?

sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate has a molecular weight of 571.59 g/mol, XLogP of -2.82, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate is sourced from PubChem (CID 23669820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).