[(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C28H41BF2N4O5 — CID 157425428

About [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 157425428) has the molecular formula C28H41BF2N4O5 and a molecular weight of 562.47 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 157425428
• Molecular Formula: C28H41BF2N4O5
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.31
• IUPAC Name: [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CC(CC(C)(C)N1CCC(F)(F)CC1)C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O
• InChI: InChI=1S/C28H41BF2N4O5/c1-20(17-27(2,3)34-14-11-28(30,31)12-15-34)23(18-32)25(36)35-13-7-10-22(35)19-40-26(37)33-24(29(38)39)16-21-8-5-4-6-9-21/h4-6,8-9,20,22-24,38-39H,7,10-17,19H2,1-3H3,(H,33,37)/t20?,22-,23?,24+/m1/s1
• InChIKey: BPXBWHGHZCDPQM-BVWUFBLMSA-N
• XLogP: 3.00
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	3.00
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-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 157425428) is [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(CC(C)(C)N1CCC(F)(F)CC1)C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is BPXBWHGHZCDPQM-BVWUFBLMSA-N. The full InChI is InChI=1S/C28H41BF2N4O5/c1-20(17-27(2,3)34-14-11-28(30,31)12-15-34)23(18-32)25(36)35-13-7-10-22(35)19-40-26(37)33-24(29(38)39)16-21-8-5-4-6-9-21/h4-6,8-9,20,22-24,38-39H,7,10-17,19H2,1-3H3,(H,33,37)/t20?,22-,23?,24+/m1/s1.

What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(2R)-1-[2-cyano-5-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 562.47 g/mol, XLogP of 3.00, 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-(4,4-difluoropiperidin-1-yl)-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 157425428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).