5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate

C31H50BrN5O8S — CID 58481319

About 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate

5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate (PubChem CID 58481319) has the molecular formula C31H50BrN5O8S and a molecular weight of 732.74 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate
• PubChem CID: 58481319
• Molecular Formula: C31H50BrN5O8S
• Molecular Weight: 732.74 g/mol
• Exact Mass: 731.26
• IUPAC Name: 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate
• SMILES: CC(C)(C)OC(=O)C(Br)CC(C)(C)C(=O)OCCOCCOCCn1cc(CCC(=O)CCCCC2SCC3NC(=O)NC32)nn1
• InChI: InChI=1S/C31H50BrN5O8S/c1-30(2,3)45-27(39)23(32)18-31(4,5)28(40)44-17-16-43-15-14-42-13-12-37-19-21(35-36-37)10-11-22(38)8-6-7-9-25-26-24(20-46-25)33-29(41)34-26/h19,23-26H,6-18,20H2,1-5H3,(H2,33,34,41)
• InChIKey: YCXLMAYQNAOHTJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 159.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate?

The IUPAC name of 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate (CID 58481319) is 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate.

What is the SMILES notation for 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate?

The canonical SMILES for 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate is CC(C)(C)OC(=O)C(Br)CC(C)(C)C(=O)OCCOCCOCCn1cc(CCC(=O)CCCCC2SCC3NC(=O)NC32)nn1.

What is the InChIKey of 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate?

The InChIKey is YCXLMAYQNAOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50BrN5O8S/c1-30(2,3)45-27(39)23(32)18-31(4,5)28(40)44-17-16-43-15-14-42-13-12-37-19-21(35-36-37)10-11-22(38)8-6-7-9-25-26-24(20-46-25)33-29(41)34-26/h19,23-26H,6-18,20H2,1-5H3,(H2,33,34,41).

What are the key properties of 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate?

5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate has a molecular weight of 732.74 g/mol, XLogP of 3.60, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate is sourced from PubChem (CID 58481319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).