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

C48H53F2N7O4 — CID 59610155

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

tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59610155) has the molecular formula C48H53F2N7O4 and a molecular weight of 829.99 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 59610155
• Molecular Formula: C48H53F2N7O4
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.41
• IUPAC Name: tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC(=O)N[C@@H](C(=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)[nH]1)C(C)C
• InChI: InChI=1S/C48H53F2N7O4/c1-7-39(58)55-40(25(2)3)44(59)56-24-47(16-17-47)22-38(56)42-51-23-37(54-42)28-10-14-32-31-13-9-26(19-33(31)48(49,50)34(32)20-28)27-11-15-35-36(21-27)53-43(52-35)41-29-8-12-30(18-29)57(41)45(60)61-46(4,5)6/h9-11,13-15,19-21,23,25,29-30,38,40-41H,7-8,12,16-18,22,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,58)/t29-,30-,38+,40-,41+/m1/s1
• InChIKey: LBMORKYVYKGZSH-SXBPKPMOSA-N
• XLogP: 9.81
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 59610155) is tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-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,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCC(=O)N[C@@H](C(=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)[nH]1)C(C)C.

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

The InChIKey is LBMORKYVYKGZSH-SXBPKPMOSA-N. The full InChI is InChI=1S/C48H53F2N7O4/c1-7-39(58)55-40(25(2)3)44(59)56-24-47(16-17-47)22-38(56)42-51-23-37(54-42)28-10-14-32-31-13-9-26(19-33(31)48(49,50)34(32)20-28)27-11-15-35-36(21-27)53-43(52-35)41-29-8-12-30(18-29)57(41)45(60)61-46(4,5)6/h9-11,13-15,19-21,23,25,29-30,38,40-41H,7-8,12,16-18,22,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,58)/t29-,30-,38+,40-,41+/m1/s1.

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

tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 829.99 g/mol, XLogP of 9.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2R)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59610155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).