5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide

C44H85N3O9S3 — CID 102221126

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 102221126) has the molecular formula C44H85N3O9S3 and a molecular weight of 896.38 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 102221126
• Molecular Formula: C44H85N3O9S3
• Molecular Weight: 896.38 g/mol
• Exact Mass: 895.54
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCCCCCCCCCCSSCCCCCCCCCCCOCCOCCOCCO
• InChI: InChI=1S/C44H85N3O9S3/c48-24-28-54-32-36-56-34-30-52-26-18-12-8-4-2-6-10-14-20-38-59-58-37-19-13-9-5-1-3-7-11-17-25-51-29-33-55-35-31-53-27-23-45-42(49)22-16-15-21-41-43-40(39-57-41)46-44(50)47-43/h40-41,43,48H,1-39H2,(H,45,49)(H2,46,47,50)/t40-,41-,43-/m0/s1
• InChIKey: WBSUIHBAVOSMQO-HMWSTLFVSA-N
• XLogP: 8.32
• TPSA: 145.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.38
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 102221126) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCCCCCCCCCCSSCCCCCCCCCCCOCCOCCOCCO.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is WBSUIHBAVOSMQO-HMWSTLFVSA-N. The full InChI is InChI=1S/C44H85N3O9S3/c48-24-28-54-32-36-56-34-30-52-26-18-12-8-4-2-6-10-14-20-38-59-58-37-19-13-9-5-1-3-7-11-17-25-51-29-33-55-35-31-53-27-23-45-42(49)22-16-15-21-41-43-40(39-57-41)46-44(50)47-43/h40-41,43,48H,1-39H2,(H,45,49)(H2,46,47,50)/t40-,41-,43-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 896.38 g/mol, XLogP of 8.32, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[11-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyldisulfanyl]undecoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 102221126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).