tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C44H50F3N3O5S — CID 90201492

About tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90201492) has the molecular formula C44H50F3N3O5S and a molecular weight of 789.96 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90201492
• Molecular Formula: C44H50F3N3O5S
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.34
• IUPAC Name: tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc(OS(=O)(=O)C(F)(F)F)c6c5CC5(CCCC5)C6)c5c4CC4(CCCC4)C5)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C44H50F3N3O5S/c1-26-19-37(50(25-26)40(51)54-41(2,3)4)39-48-35-13-9-27(20-36(35)49-39)28-10-11-29(32-22-42(21-31(28)32)15-5-6-16-42)30-12-14-38(55-56(52,53)44(45,46)47)34-24-43(23-33(30)34)17-7-8-18-43/h9-14,20,26,37H,5-8,15-19,21-25H2,1-4H3,(H,48,49)/t26-,37-/m0/s1
• InChIKey: GIHBRUVVOOLIGA-UGOHAPBYSA-N
• XLogP: 10.76
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 90201492) is tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc(OS(=O)(=O)C(F)(F)F)c6c5CC5(CCCC5)C6)c5c4CC4(CCCC4)C5)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GIHBRUVVOOLIGA-UGOHAPBYSA-N. The full InChI is InChI=1S/C44H50F3N3O5S/c1-26-19-37(50(25-26)40(51)54-41(2,3)4)39-48-35-13-9-27(20-36(35)49-39)28-10-11-29(32-22-42(21-31(28)32)15-5-6-16-42)30-12-14-38(55-56(52,53)44(45,46)47)34-24-43(23-33(30)34)17-7-8-18-43/h9-14,20,26,37H,5-8,15-19,21-25H2,1-4H3,(H,48,49)/t26-,37-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 789.96 g/mol, XLogP of 10.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).