[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid

C26H35BN6O6 — CID 174052023

About [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid

[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174052023) has the molecular formula C26H35BN6O6 and a molecular weight of 538.41 g/mol. Its IUPAC name is [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
• PubChem CID: 174052023
• Molecular Formula: C26H35BN6O6
• Molecular Weight: 538.41 g/mol
• Exact Mass: 538.27
• IUPAC Name: [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
• SMILES: CCC(=O)N1CCN(C(=O)CC(NC(=O)c2cnccn2)C(=O)NC(CCCc2ccccc2)B(O)O)CC1
• InChI: InChI=1S/C26H35BN6O6/c1-2-23(34)32-13-15-33(16-14-32)24(35)17-20(30-26(37)21-18-28-11-12-29-21)25(36)31-22(27(38)39)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,20,22,38-39H,2,6,9-10,13-17H2,1H3,(H,30,37)(H,31,36)
• InChIKey: DVRYPNSNGHPTCD-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 165.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid?

The IUPAC name of [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid (CID 174052023) is [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid.

What is the SMILES notation for [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid?

The canonical SMILES for [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid is CCC(=O)N1CCN(C(=O)CC(NC(=O)c2cnccn2)C(=O)NC(CCCc2ccccc2)B(O)O)CC1.

What is the InChIKey of [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid?

The InChIKey is DVRYPNSNGHPTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN6O6/c1-2-23(34)32-13-15-33(16-14-32)24(35)17-20(30-26(37)21-18-28-11-12-29-21)25(36)31-22(27(38)39)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,20,22,38-39H,2,6,9-10,13-17H2,1H3,(H,30,37)(H,31,36).

What are the key properties of [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid?

[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 538.41 g/mol, XLogP of -0.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).