tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C50H56F2N6O6 — CID 171636418

About tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171636418) has the molecular formula C50H56F2N6O6 and a molecular weight of 875.03 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171636418
• Molecular Formula: C50H56F2N6O6
• Molecular Weight: 875.03 g/mol
• Exact Mass: 874.42
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H56F2N6O6/c1-46(2,3)62-43(59)56-26-49(18-19-49)24-38(56)42-53-25-39(58(42)45(61)64-48(7,8)9)29-12-16-33-32-15-11-27(21-34(32)50(51,52)35(33)22-29)28-13-17-36-37(23-28)55-41(54-36)40-30-10-14-31(20-30)57(40)44(60)63-47(4,5)6/h11-13,15-17,21-23,25,30-31,38,40H,10,14,18-20,24,26H2,1-9H3,(H,54,55)/t30-,31+,38-,40-/m0/s1
• InChIKey: IGEDTEVABQDUMB-DYWOBZDZSA-N
• XLogP: 11.92
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.03
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 171636418) is tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is IGEDTEVABQDUMB-DYWOBZDZSA-N. The full InChI is InChI=1S/C50H56F2N6O6/c1-46(2,3)62-43(59)56-26-49(18-19-49)24-38(56)42-53-25-39(58(42)45(61)64-48(7,8)9)29-12-16-33-32-15-11-27(21-34(32)50(51,52)35(33)22-29)28-13-17-36-37(23-28)55-41(54-36)40-30-10-14-31(20-30)57(40)44(60)63-47(4,5)6/h11-13,15-17,21-23,25,30-31,38,40H,10,14,18-20,24,26H2,1-9H3,(H,54,55)/t30-,31+,38-,40-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 875.03 g/mol, XLogP of 11.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171636418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).