methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C48H52F2N8O5 — CID 59611265

About methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59611265) has the molecular formula C48H52F2N8O5 and a molecular weight of 858.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59611265
• Molecular Formula: C48H52F2N8O5
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.40
• IUPAC Name: methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• 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)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C48H52F2N8O5/c1-6-39(59)56-40(24(2)3)45(61)57-23-47(15-16-47)21-38(57)42-51-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)48(49,50)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)58(41)44(60)25(4)52-46(62)63-5/h8-10,12-14,18-20,22,24-25,29-30,38,40-41H,6-7,11,15-17,21,23H2,1-5H3,(H,51,55)(H,52,62)(H,53,54)(H,56,59)/t25-,29+,30+,38-,40+,41-/m0/s1
• InChIKey: NFULRRGQBSTMFH-INPOALBSSA-N
• XLogP: 8.14
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 59611265) is methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate 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)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is NFULRRGQBSTMFH-INPOALBSSA-N. The full InChI is InChI=1S/C48H52F2N8O5/c1-6-39(59)56-40(24(2)3)45(61)57-23-47(15-16-47)21-38(57)42-51-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)48(49,50)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)58(41)44(60)25(4)52-46(62)63-5/h8-10,12-14,18-20,22,24-25,29-30,38,40-41H,6-7,11,15-17,21,23H2,1-5H3,(H,51,55)(H,52,62)(H,53,54)(H,56,59)/t25-,29+,30+,38-,40+,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 858.99 g/mol, XLogP of 8.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(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]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59611265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).