4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid

C24H29N3O8S5 — CID 18434011

About 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid

4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid (PubChem CID 18434011) has the molecular formula C24H29N3O8S5 and a molecular weight of 647.84 g/mol. Its IUPAC name is 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid
• PubChem CID: 18434011
• Molecular Formula: C24H29N3O8S5
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.06
• IUPAC Name: 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid
• SMILES: [H]/N=C(/CC(C(=O)OC(=O)CCC(C)SSc1ccccn1)S(=O)(=O)O)OC(=O)CCC(C)SSc1ccccn1
• InChI: InChI=1S/C24H29N3O8S5/c1-16(36-38-20-7-3-5-13-26-20)9-11-22(28)34-19(25)15-18(40(31,32)33)24(30)35-23(29)12-10-17(2)37-39-21-8-4-6-14-27-21/h3-8,13-14,16-18,25H,9-12,15H2,1-2H3,(H,31,32,33)/b25-19-
• InChIKey: SJOMXAZAFGSNGI-PLRJNAJWSA-N
• XLogP: 5.23
• TPSA: 173.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid?

The IUPAC name of 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid (CID 18434011) is 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid.

What is the SMILES notation for 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid?

The canonical SMILES for 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid is [H]/N=C(/CC(C(=O)OC(=O)CCC(C)SSc1ccccn1)S(=O)(=O)O)OC(=O)CCC(C)SSc1ccccn1.

What is the InChIKey of 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid?

The InChIKey is SJOMXAZAFGSNGI-PLRJNAJWSA-N. The full InChI is InChI=1S/C24H29N3O8S5/c1-16(36-38-20-7-3-5-13-26-20)9-11-22(28)34-19(25)15-18(40(31,32)33)24(30)35-23(29)12-10-17(2)37-39-21-8-4-6-14-27-21/h3-8,13-14,16-18,25H,9-12,15H2,1-2H3,(H,31,32,33)/b25-19-.

What are the key properties of 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid?

4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid has a molecular weight of 647.84 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-imino-1-oxo-1,4-bis[4-(pyridin-2-yldisulfanyl)pentanoyloxy]butane-2-sulfonic acid is sourced from PubChem (CID 18434011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).