[(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C28H39BF4N4O5 — CID 159763473

About [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 159763473) has the molecular formula C28H39BF4N4O5 and a molecular weight of 598.45 g/mol. Its IUPAC name is [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• PubChem CID: 159763473
• Molecular Formula: C28H39BF4N4O5
• Molecular Weight: 598.45 g/mol
• Exact Mass: 598.29
• IUPAC Name: [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• SMILES: CC(CC(C)(C)N1CCC(F)(F)C1)C(C#N)C(=O)N1C[C@@H](F)C[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
• InChI: InChI=1S/C28H39BF4N4O5/c1-18(12-26(2,3)36-10-9-28(32,33)16-36)22(14-34)24(38)37-15-21(31)13-27(37,4)17-42-25(39)35-23(29(40)41)11-19-5-7-20(30)8-6-19/h5-8,18,21-23,40-41H,9-13,15-17H2,1-4H3,(H,35,39)/t18?,21-,22?,23-,27+/m0/s1
• InChIKey: NFEUJLSVTJXVSW-HAJYALAISA-N
• XLogP: 3.09
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 159763473) is [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(CC(C)(C)N1CCC(F)(F)C1)C(C#N)C(=O)N1C[C@@H](F)C[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The InChIKey is NFEUJLSVTJXVSW-HAJYALAISA-N. The full InChI is InChI=1S/C28H39BF4N4O5/c1-18(12-26(2,3)36-10-9-28(32,33)16-36)22(14-34)24(38)37-15-21(31)13-27(37,4)17-42-25(39)35-23(29(40)41)11-19-5-7-20(30)8-6-19/h5-8,18,21-23,40-41H,9-13,15-17H2,1-4H3,(H,35,39)/t18?,21-,22?,23-,27+/m0/s1.

What are the key properties of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

[(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 598.45 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 159763473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).