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

C32H45F3N6O8S — CID 71313991

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

methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 71313991) has the molecular formula C32H45F3N6O8S and a molecular weight of 730.81 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• PubChem CID: 71313991
• Molecular Formula: C32H45F3N6O8S
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.30
• IUPAC Name: methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C32H45F3N6O8S/c1-46-29(44)22-11-10-21(31(40-41-31)32(33,34)35)19-24(22)49-18-17-48-16-15-47-14-13-37-27(43)8-3-2-6-12-36-26(42)9-5-4-7-25-28-23(20-50-25)38-30(45)39-28/h10-11,19,23,25,28H,2-9,12-18,20H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/t23-,25-,28-/m0/s1
• InChIKey: SLPKYZNNPUDEAL-AGJHTDJMSA-N
• XLogP: 3.58
• TPSA: 178.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
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 methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?

The IUPAC name of methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 71313991) is methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

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

The canonical SMILES for methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is COC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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

The InChIKey is SLPKYZNNPUDEAL-AGJHTDJMSA-N. The full InChI is InChI=1S/C32H45F3N6O8S/c1-46-29(44)22-11-10-21(31(40-41-31)32(33,34)35)19-24(22)49-18-17-48-16-15-47-14-13-37-27(43)8-3-2-6-12-36-26(42)9-5-4-7-25-28-23(20-50-25)38-30(45)39-28/h10-11,19,23,25,28H,2-9,12-18,20H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/t23-,25-,28-/m0/s1.

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

methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 730.81 g/mol, XLogP of 3.58, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 71313991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).