[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid

C22H30BF3N4O5 — CID 174150847

About [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174150847) has the molecular formula C22H30BF3N4O5 and a molecular weight of 498.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid
• PubChem CID: 174150847
• Molecular Formula: C22H30BF3N4O5
• Molecular Weight: 498.31 g/mol
• Exact Mass: 498.23
• IUPAC Name: [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid
• SMILES: N#CCC(=O)N1CCCC[C@@H]1COC[C@H](NCC(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)B(O)O
• InChI: InChI=1S/C22H30BF3N4O5/c24-22(25,26)15-28-18(14-35-13-17-8-4-5-11-30(17)20(31)9-10-27)21(32)29-19(23(33)34)12-16-6-2-1-3-7-16/h1-3,6-7,17-19,28,33-34H,4-5,8-9,11-15H2,(H,29,32)/t17-,18+,19+/m1/s1
• InChIKey: VKRJLYLRMXDOPA-QYZOEREBSA-N
• XLogP: 0.56
• TPSA: 134.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.31
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
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-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid (CID 174150847) is [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid is N#CCC(=O)N1CCCC[C@@H]1COC[C@H](NCC(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

The InChIKey is VKRJLYLRMXDOPA-QYZOEREBSA-N. The full InChI is InChI=1S/C22H30BF3N4O5/c24-22(25,26)15-28-18(14-35-13-17-8-4-5-11-30(17)20(31)9-10-27)21(32)29-19(23(33)34)12-16-6-2-1-3-7-16/h1-3,6-7,17-19,28,33-34H,4-5,8-9,11-15H2,(H,29,32)/t17-,18+,19+/m1/s1.

What are the key properties of [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 498.31 g/mol, XLogP of 0.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174150847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).