2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid

C18H25N3O8S3 — CID 87318870

About 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid

2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid (PubChem CID 87318870) has the molecular formula C18H25N3O8S3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
• PubChem CID: 87318870
• Molecular Formula: C18H25N3O8S3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.08
• IUPAC Name: 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCSSc1ccccn1.O=C1CC(S(=O)(=O)O)C(=O)N1
• InChI: InChI=1S/C14H20N2O3S2.C4H5NO5S/c17-12(15-9-4-1-2-7-14(18)19)8-11-20-21-13-6-3-5-10-16-13;6-3-1-2(4(7)5-3)11(8,9)10/h3,5-6,10H,1-2,4,7-9,11H2,(H,15,17)(H,18,19);2H,1H2,(H,5,6,7)(H,8,9,10)
• InChIKey: ZAUXTIRLARWTHL-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 179.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?

The IUPAC name of 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid (CID 87318870) is 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid.

What is the SMILES notation for 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?

The canonical SMILES for 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCSSc1ccccn1.O=C1CC(S(=O)(=O)O)C(=O)N1.

What is the InChIKey of 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?

The InChIKey is ZAUXTIRLARWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2.C4H5NO5S/c17-12(15-9-4-1-2-7-14(18)19)8-11-20-21-13-6-3-5-10-16-13;6-3-1-2(4(7)5-3)11(8,9)10/h3,5-6,10H,1-2,4,7-9,11H2,(H,15,17)(H,18,19);2H,1H2,(H,5,6,7)(H,8,9,10).

What are the key properties of 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?

2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid has a molecular weight of 507.61 g/mol, XLogP of 1.26, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 87318870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).