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

C25H35BN6O5 — CID 174052136

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

[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174052136) has the molecular formula C25H35BN6O5 and a molecular weight of 510.40 g/mol. Its IUPAC name is [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
• PubChem CID: 174052136
• Molecular Formula: C25H35BN6O5
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.28
• IUPAC Name: [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
• SMILES: CCN1CCN(C(=O)CC(NC(=O)c2cnccn2)C(=O)NC(CCCc2ccccc2)B(O)O)CC1
• InChI: InChI=1S/C25H35BN6O5/c1-2-31-13-15-32(16-14-31)23(33)17-20(29-25(35)21-18-27-11-12-28-21)24(34)30-22(26(36)37)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,20,22,36-37H,2,6,9-10,13-17H2,1H3,(H,29,35)(H,30,34)
• InChIKey: AMAACFZVRQMWJZ-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 147.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	-0.35
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-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid?

The IUPAC name of [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid (CID 174052136) is [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid.

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

The canonical SMILES for [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid is CCN1CCN(C(=O)CC(NC(=O)c2cnccn2)C(=O)NC(CCCc2ccccc2)B(O)O)CC1.

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

The InChIKey is AMAACFZVRQMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN6O5/c1-2-31-13-15-32(16-14-31)23(33)17-20(29-25(35)21-18-27-11-12-28-21)24(34)30-22(26(36)37)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,20,22,36-37H,2,6,9-10,13-17H2,1H3,(H,29,35)(H,30,34).

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

[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 510.40 g/mol, XLogP of -0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174052136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).