[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid

C26H36BF3N4O5 — CID 154639177

About [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 154639177) has the molecular formula C26H36BF3N4O5 and a molecular weight of 552.40 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)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-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid
• PubChem CID: 154639177
• Molecular Formula: C26H36BF3N4O5
• Molecular Weight: 552.40 g/mol
• Exact Mass: 552.27
• IUPAC Name: [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid
• SMILES: CC(C)C=C(C#N)C(=O)N1CCCC[C@@H]1COC[C@H](NCC(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)B(O)O
• InChI: InChI=1S/C26H36BF3N4O5/c1-18(2)12-20(14-31)25(36)34-11-7-6-10-21(34)15-39-16-22(32-17-26(28,29)30)24(35)33-23(27(37)38)13-19-8-4-3-5-9-19/h3-5,8-9,12,18,21-23,32,37-38H,6-7,10-11,13,15-17H2,1-2H3,(H,33,35)/t21-,22+,23+/m1/s1
• InChIKey: PQRSXLZQIJSGCR-VJBWXMMDSA-N
• XLogP: 1.75
• TPSA: 134.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.40
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)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-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid (CID 154639177) is [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)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-cyano-4-methylpent-2-enoyl)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-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid is CC(C)C=C(C#N)C(=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-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

The InChIKey is PQRSXLZQIJSGCR-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H36BF3N4O5/c1-18(2)12-20(14-31)25(36)34-11-7-6-10-21(34)15-39-16-22(32-17-26(28,29)30)24(35)33-23(27(37)38)13-19-8-4-3-5-9-19/h3-5,8-9,12,18,21-23,32,37-38H,6-7,10-11,13,15-17H2,1-2H3,(H,33,35)/t21-,22+,23+/m1/s1.

What are the key properties of [(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 552.40 g/mol, XLogP of 1.75, 13 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-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 154639177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).