5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide

C24H37N5O3S3 — CID 98464424

About 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide

5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide (PubChem CID 98464424) has the molecular formula C24H37N5O3S3 and a molecular weight of 539.79 g/mol. Its IUPAC name is 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
• PubChem CID: 98464424
• Molecular Formula: C24H37N5O3S3
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
• SMILES: O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C24H37N5O3S3/c30-20(10-4-3-9-19-23-18(17-33-19)28-24(32)29-23)25-13-6-1-2-7-14-26-21(31)12-16-34-35-22-11-5-8-15-27-22/h5,8,11,15,18-19,23H,1-4,6-7,9-10,12-14,16-17H2,(H,25,30)(H,26,31)(H2,28,29,32)/t18-,19-,23+/m1/s1
• InChIKey: QLPHBNRMJLFRGO-PWHSHALESA-N
• XLogP: 3.73
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide?

The IUPAC name of 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide (CID 98464424) is 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide?

The canonical SMILES for 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide is O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)CCSSc1ccccn1.

What is the InChIKey of 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide?

The InChIKey is QLPHBNRMJLFRGO-PWHSHALESA-N. The full InChI is InChI=1S/C24H37N5O3S3/c30-20(10-4-3-9-19-23-18(17-33-19)28-24(32)29-23)25-13-6-1-2-7-14-26-21(31)12-16-34-35-22-11-5-8-15-27-22/h5,8,11,15,18-19,23H,1-4,6-7,9-10,12-14,16-17H2,(H,25,30)(H,26,31)(H2,28,29,32)/t18-,19-,23+/m1/s1.

What are the key properties of 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide?

5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide has a molecular weight of 539.79 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide is sourced from PubChem (CID 98464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).