5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide

C24H44N4O5S — CID 102243998

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide (PubChem CID 102243998) has the molecular formula C24H44N4O5S and a molecular weight of 500.71 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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide
• PubChem CID: 102243998
• Molecular Formula: C24H44N4O5S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.30
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCN1CCCC1
• InChI: InChI=1S/C24H44N4O5S/c29-22(8-2-1-7-21-23-20(19-34-21)26-24(30)27-23)25-9-5-13-31-15-17-33-18-16-32-14-6-12-28-10-3-4-11-28/h20-21,23H,1-19H2,(H,25,29)(H2,26,27,30)/t20-,21-,23-/m0/s1
• InChIKey: YHFFYPWIBLZEKY-FUDKSRODSA-N
• XLogP: 1.75
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
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'}

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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide (CID 102243998) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCN1CCCC1.

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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide?

The InChIKey is YHFFYPWIBLZEKY-FUDKSRODSA-N. The full InChI is InChI=1S/C24H44N4O5S/c29-22(8-2-1-7-21-23-20(19-34-21)26-24(30)27-23)25-9-5-13-31-15-17-33-18-16-32-14-6-12-28-10-3-4-11-28/h20-21,23H,1-19H2,(H,25,29)(H2,26,27,30)/t20-,21-,23-/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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide has a molecular weight of 500.71 g/mol, XLogP of 1.75, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-[2-[2-(3-pyrrolidin-1-ylpropoxy)ethoxy]ethoxy]propyl]pentanamide is sourced from PubChem (CID 102243998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).