[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C27H39BF2N4O5 — CID 146835888

About [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 146835888) has the molecular formula C27H39BF2N4O5 and a molecular weight of 548.44 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 146835888
• Molecular Formula: C27H39BF2N4O5
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CC(C)(CCC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CCC(F)(F)C1
• InChI: InChI=1S/C27H39BF2N4O5/c1-25(2,33-15-13-27(29,30)18-33)12-10-21(17-31)23(35)34-14-7-11-26(34,3)19-39-24(36)32-22(28(37)38)16-20-8-5-4-6-9-20/h4-6,8-9,21-22,37-38H,7,10-16,18-19H2,1-3H3,(H,32,36)/t21?,22-,26+/m0/s1
• InChIKey: SFCGIRVIUDCQRL-UGPPBOCOSA-N
• XLogP: 2.76
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	2.76
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)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 146835888) is [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(CCC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CCC(F)(F)C1.

What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is SFCGIRVIUDCQRL-UGPPBOCOSA-N. The full InChI is InChI=1S/C27H39BF2N4O5/c1-25(2,33-15-13-27(29,30)18-33)12-10-21(17-31)23(35)34-14-7-11-26(34,3)19-39-24(36)32-22(28(37)38)16-20-8-5-4-6-9-20/h4-6,8-9,21-22,37-38H,7,10-16,18-19H2,1-3H3,(H,32,36)/t21?,22-,26+/m0/s1.

What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 548.44 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 146835888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).