(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C29H35F3N6O9S — CID 102093334

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 102093334) has the molecular formula C29H35F3N6O9S and a molecular weight of 700.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• PubChem CID: 102093334
• Molecular Formula: C29H35F3N6O9S
• Molecular Weight: 700.69 g/mol
• Exact Mass: 700.21
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H35F3N6O9S/c30-29(31,32)28(36-37-28)17-5-6-18(26(42)47-38-23(40)7-8-24(38)41)20(15-17)46-14-13-45-12-11-44-10-9-33-22(39)4-2-1-3-21-25-19(16-48-21)34-27(43)35-25/h5-6,15,19,21,25H,1-4,7-14,16H2,(H,33,39)(H2,34,35,43)/t19-,21-,25-/m0/s1
• InChIKey: DZEMFMAVYTVDNQ-OWHZGTRUSA-N
• XLogP: 2.34
• TPSA: 186.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.69
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 102093334) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?

The InChIKey is DZEMFMAVYTVDNQ-OWHZGTRUSA-N. The full InChI is InChI=1S/C29H35F3N6O9S/c30-29(31,32)28(36-37-28)17-5-6-18(26(42)47-38-23(40)7-8-24(38)41)20(15-17)46-14-13-45-12-11-44-10-9-33-22(39)4-2-1-3-21-25-19(16-48-21)34-27(43)35-25/h5-6,15,19,21,25H,1-4,7-14,16H2,(H,33,39)(H2,34,35,43)/t19-,21-,25-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?

(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 700.69 g/mol, XLogP of 2.34, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 102093334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).