[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

C28H33BN4O6 — CID 174106148

About [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174106148) has the molecular formula C28H33BN4O6 and a molecular weight of 532.41 g/mol. Its IUPAC name is [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
• PubChem CID: 174106148
• Molecular Formula: C28H33BN4O6
• Molecular Weight: 532.41 g/mol
• Exact Mass: 532.25
• IUPAC Name: [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
• SMILES: N#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)C(=O)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C28H33BN4O6/c30-18-23(28(35)33-12-10-32(11-13-33)24-19-38-20-24)15-22-7-4-8-25(16-22)39-14-9-27(34)31-26(29(36)37)17-21-5-2-1-3-6-21/h1-8,15-16,24,26,36-37H,9-14,17,19-20H2,(H,31,34)
• InChIKey: UWXBWOGIMFVMFN-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 174106148) is [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is N#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)C(=O)N1CCN(C2COC2)CC1.

What is the InChIKey of [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?

The InChIKey is UWXBWOGIMFVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BN4O6/c30-18-23(28(35)33-12-10-32(11-13-33)24-19-38-20-24)15-22-7-4-8-25(16-22)39-14-9-27(34)31-26(29(36)37)17-21-5-2-1-3-6-21/h1-8,15-16,24,26,36-37H,9-14,17,19-20H2,(H,31,34).

What are the key properties of [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?

[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 532.41 g/mol, XLogP of 0.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174106148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).