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

C52H65F8N9O12S — CID 16681542

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 16681542) has the molecular formula C52H65F8N9O12S and a molecular weight of 1192.19 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-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 16681542
• Molecular Formula: C52H65F8N9O12S
• Molecular Weight: 1192.19 g/mol
• Exact Mass: 1191.43
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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)cc1OCCOCCOCCNCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H64F5N9O10S.C2HF3O2/c1-32(59-43(66)27-33-25-37(51)29-38(52)26-33)46(67)61-44(34-7-3-2-4-8-34)47(68)58-30-35-11-12-36(49(63-64-49)50(53,54)55)28-40(35)74-24-23-73-22-21-71-17-14-56-13-16-70-19-20-72-18-15-57-42(65)10-6-5-9-41-45-39(31-75-41)60-48(69)62-45;3-2(4,5)1(6)7/h2-4,7-8,11-12,25-26,28-29,32,39,41,44-45,56H,5-6,9-10,13-24,27,30-31H2,1H3,(H,57,65)(H,58,68)(H,59,66)(H,61,67)(H2,60,62,69);(H,6,7)/t32-,39-,41-,44-,45-;/m0./s1
• InChIKey: VGYHAIBPBUIUTA-TUNCVRMCSA-N
• XLogP: 4.88
• TPSA: 277.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.19
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid (CID 16681542) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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)cc1OCCOCCOCCNCCOCCOCCNC(=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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VGYHAIBPBUIUTA-TUNCVRMCSA-N. The full InChI is InChI=1S/C50H64F5N9O10S.C2HF3O2/c1-32(59-43(66)27-33-25-37(51)29-38(52)26-33)46(67)61-44(34-7-3-2-4-8-34)47(68)58-30-35-11-12-36(49(63-64-49)50(53,54)55)28-40(35)74-24-23-73-22-21-71-17-14-56-13-16-70-19-20-72-18-15-57-42(65)10-6-5-9-41-45-39(31-75-41)60-48(69)62-45;3-2(4,5)1(6)7/h2-4,7-8,11-12,25-26,28-29,32,39,41,44-45,56H,5-6,9-10,13-24,27,30-31H2,1H3,(H,57,65)(H,58,68)(H,59,66)(H,61,67)(H2,60,62,69);(H,6,7)/t32-,39-,41-,44-,45-;/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-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1192.19 g/mol, XLogP of 4.88, 34 rotatable bonds, 8 hydrogen bond donors, and 15 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-[2-[2-[2-[2-[2-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetyl]amino]methyl]-5-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16681542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).