5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid

C56H73F8N9O8S — CID 16681509

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 16681509) has the molecular formula C56H73F8N9O8S and a molecular weight of 1184.31 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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 16681509
• Molecular Formula: C56H73F8N9O8S
• Molecular Weight: 1184.31 g/mol
• Exact Mass: 1183.52
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NCc1ccc(C2(C(F)(F)F)N=N2)cc1OCCCCCCCCNCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C54H72F5N9O6S.C2HF3O2/c1-36(63-47(70)31-37-29-41(55)33-42(56)30-37)50(71)65-48(38-19-11-10-12-20-38)51(72)62-34-39-23-24-40(53(67-68-53)54(57,58)59)32-44(39)74-28-18-9-5-4-7-16-26-60-25-15-6-2-3-8-17-27-61-46(69)22-14-13-21-45-49-43(35-75-45)64-52(73)66-49;3-2(4,5)1(6)7/h10-12,19-20,23-24,29-30,32-33,36,43,45,48-49,60H,2-9,13-18,21-22,25-28,31,34-35H2,1H3,(H,61,69)(H,62,72)(H,63,70)(H,65,71)(H2,64,66,73);(H,6,7)/t36-,43-,45-,48-,49-;/m0./s1
• InChIKey: HMJRJQMAOZXVOG-GQJZIYGESA-N
• XLogP: 9.49
• TPSA: 240.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1184.31
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid (CID 16681509) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid.

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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NCc1ccc(C2(C(F)(F)F)N=N2)cc1OCCCCCCCCNCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccccc1.O=C(O)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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is HMJRJQMAOZXVOG-GQJZIYGESA-N. The full InChI is InChI=1S/C54H72F5N9O6S.C2HF3O2/c1-36(63-47(70)31-37-29-41(55)33-42(56)30-37)50(71)65-48(38-19-11-10-12-20-38)51(72)62-34-39-23-24-40(53(67-68-53)54(57,58)59)32-44(39)74-28-18-9-5-4-7-16-26-60-25-15-6-2-3-8-17-27-61-46(69)22-14-13-21-45-49-43(35-75-45)64-52(73)66-49;3-2(4,5)1(6)7/h10-12,19-20,23-24,29-30,32-33,36,43,45,48-49,60H,2-9,13-18,21-22,25-28,31,34-35H2,1H3,(H,61,69)(H,62,72)(H,63,70)(H,65,71)(H2,64,66,73);(H,6,7)/t36-,43-,45-,48-,49-;/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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1184.31 g/mol, XLogP of 9.49, 34 rotatable bonds, 8 hydrogen bond donors, and 11 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-[8-[8-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]octylamino]octyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).