5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide

C33H47F3N6O9S — CID 132540895

About 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide (PubChem CID 132540895) has the molecular formula C33H47F3N6O9S and a molecular weight of 760.83 g/mol. Its IUPAC name is 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide
• PubChem CID: 132540895
• Molecular Formula: C33H47F3N6O9S
• Molecular Weight: 760.83 g/mol
• Exact Mass: 760.31
• IUPAC Name: 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SCC2NC(=O)NC21)NCCCCCCN(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H47F3N6O9S/c34-33(35,36)32(40-41-32)20-11-9-19(10-12-20)15-42(25(45)17-50-30-29(48)28(47)27(46)22(16-43)51-30)14-6-2-1-5-13-37-24(44)8-4-3-7-23-26-21(18-52-23)38-31(49)39-26/h9-12,21-23,26-30,43,46-48H,1-8,13-18H2,(H,37,44)(H2,38,39,49)/t21?,22-,23+,26?,27-,28+,29+,30+/m1/s1
• InChIKey: HJMWHIWQMHINFR-MXAMBZQOSA-N
• XLogP: 1.41
• TPSA: 214.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.83
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide?

The IUPAC name of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide (CID 132540895) is 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide.

What is the SMILES notation for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide?

The canonical SMILES for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide is O=C(CCCC[C@@H]1SCC2NC(=O)NC21)NCCCCCCN(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide?

The InChIKey is HJMWHIWQMHINFR-MXAMBZQOSA-N. The full InChI is InChI=1S/C33H47F3N6O9S/c34-33(35,36)32(40-41-32)20-11-9-19(10-12-20)15-42(25(45)17-50-30-29(48)28(47)27(46)22(16-43)51-30)14-6-2-1-5-13-37-24(44)8-4-3-7-23-26-21(18-52-23)38-31(49)39-26/h9-12,21-23,26-30,43,46-48H,1-8,13-18H2,(H,37,44)(H2,38,39,49)/t21?,22-,23+,26?,27-,28+,29+,30+/m1/s1.

What are the key properties of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide?

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide has a molecular weight of 760.83 g/mol, XLogP of 1.41, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexyl]pentanamide is sourced from PubChem (CID 132540895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).