[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C41H43FN8O4 — CID 68606390

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68606390) has the molecular formula C41H43FN8O4 and a molecular weight of 730.85 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 68606390
• Molecular Formula: C41H43FN8O4
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.34
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: CN1C[C@H](F)C[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H43FN8O4/c1-48-24-30(42)21-35(48)39(51)49-19-5-9-33(49)37-43-22-31(45-37)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-23-44-38(46-32)34-10-6-20-50(34)40(52)36(47-41(53)54)29-7-3-2-4-8-29/h2-4,7-8,11-18,22-23,30,33-36,47H,5-6,9-10,19-21,24H2,1H3,(H,43,45)(H,44,46)(H,53,54)/t30-,33+,34+,35+,36-/m1/s1
• InChIKey: AVPUEGZSRNWBOB-FBBBETDXSA-N
• XLogP: 6.51
• TPSA: 150.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68606390) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CN1C[C@H](F)C[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is AVPUEGZSRNWBOB-FBBBETDXSA-N. The full InChI is InChI=1S/C41H43FN8O4/c1-48-24-30(42)21-35(48)39(51)49-19-5-9-33(49)37-43-22-31(45-37)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-23-44-38(46-32)34-10-6-20-50(34)40(52)36(47-41(53)54)29-7-3-2-4-8-29/h2-4,7-8,11-18,22-23,30,33-36,47H,5-6,9-10,19-21,24H2,1H3,(H,43,45)(H,44,46)(H,53,54)/t30-,33+,34+,35+,36-/m1/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 730.85 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68606390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).