5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide

C27H47N3O2S — CID 155244733

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide (PubChem CID 155244733) has the molecular formula C27H47N3O2S and a molecular weight of 477.76 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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide
• PubChem CID: 155244733
• Molecular Formula: C27H47N3O2S
• Molecular Weight: 477.76 g/mol
• Exact Mass: 477.34
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide
• SMILES: CCCCCCCC/C=C(\C)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C27H47N3O2S/c1-4-5-6-7-8-9-10-14-21(2)15-13-16-22(3)19-28-25(31)18-12-11-17-24-26-23(20-33-24)29-27(32)30-26/h14,16,23-24,26H,4-13,15,17-20H2,1-3H3,(H,28,31)(H2,29,30,32)/b21-14+,22-16+/t23-,24-,26-/m0/s1
• InChIKey: AYDMFYSBSSVGAL-MNYPFIDUSA-N
• XLogP: 6.25
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.76
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide (CID 155244733) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide is CCCCCCCC/C=C(\C)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide?

The InChIKey is AYDMFYSBSSVGAL-MNYPFIDUSA-N. The full InChI is InChI=1S/C27H47N3O2S/c1-4-5-6-7-8-9-10-14-21(2)15-13-16-22(3)19-28-25(31)18-12-11-17-24-26-23(20-33-24)29-27(32)30-26/h14,16,23-24,26H,4-13,15,17-20H2,1-3H3,(H,28,31)(H2,29,30,32)/b21-14+,22-16+/t23-,24-,26-/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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide has a molecular weight of 477.76 g/mol, XLogP of 6.25, 17 rotatable bonds, 3 hydrogen bond donors, and 3 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-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide is sourced from PubChem (CID 155244733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).