5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide

C35H51F11N8O10S — CID 163662424

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide (PubChem CID 163662424) has the molecular formula C35H51F11N8O10S and a molecular weight of 984.88 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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide
• PubChem CID: 163662424
• Molecular Formula: C35H51F11N8O10S
• Molecular Weight: 984.88 g/mol
• Exact Mass: 984.33
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide
• SMILES: CC(F)(F)COC(F)(C(F)(F)F)C(F)(F)OC(C(=O)NCCOCCNC(=O)CCOCCOCc1cn(CCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(F)(F)F
• InChI: InChI=1S/C35H51F11N8O10S/c1-31(36,37)21-63-33(41,34(42,43)44)35(45,46)64-28(32(38,39)40)29(57)49-9-14-60-12-7-48-26(56)6-11-59-16-17-62-19-22-18-54(53-52-22)10-15-61-13-8-47-25(55)5-3-2-4-24-27-23(20-65-24)50-30(58)51-27/h18,23-24,27-28H,2-17,19-21H2,1H3,(H,47,55)(H,48,56)(H,49,57)(H2,50,51,58)/t23-,24-,27-,28?,33?/m0/s1
• InChIKey: IVNHFYXNTITJMZ-BCFGQVMZSA-N
• XLogP: 2.75
• TPSA: 214.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.88
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-[2-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide (CID 163662424) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide is CC(F)(F)COC(F)(C(F)(F)F)C(F)(F)OC(C(=O)NCCOCCNC(=O)CCOCCOCc1cn(CCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(F)(F)F.

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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide?

The InChIKey is IVNHFYXNTITJMZ-BCFGQVMZSA-N. The full InChI is InChI=1S/C35H51F11N8O10S/c1-31(36,37)21-63-33(41,34(42,43)44)35(45,46)64-28(32(38,39)40)29(57)49-9-14-60-12-7-48-26(56)6-11-59-16-17-62-19-22-18-54(53-52-22)10-15-61-13-8-47-25(55)5-3-2-4-24-27-23(20-65-24)50-30(58)51-27/h18,23-24,27-28H,2-17,19-21H2,1H3,(H,47,55)(H,48,56)(H,49,57)(H2,50,51,58)/t23-,24-,27-,28?,33?/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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide has a molecular weight of 984.88 g/mol, XLogP of 2.75, 32 rotatable bonds, 5 hydrogen bond donors, and 14 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-[4-[2-[3-[2-[2-[[2-[2-(2,2-difluoropropoxy)-1,1,2,3,3,3-hexafluoropropoxy]-3,3,3-trifluoropropanoyl]amino]ethoxy]ethylamino]-3-oxopropoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 163662424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).