[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C26H30BN5O5 — CID 174058384

About [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174058384) has the molecular formula C26H30BN5O5 and a molecular weight of 503.37 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174058384
• Molecular Formula: C26H30BN5O5
• Molecular Weight: 503.37 g/mol
• Exact Mass: 503.23
• IUPAC Name: [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cnc3ccccc3n2)=NO1)B(O)O
• InChI: InChI=1S/C26H30BN5O5/c1-17(2)12-23(27(35)36)31-25(34)26(13-18-8-4-3-5-9-18)14-19(32-37-26)15-29-24(33)22-16-28-20-10-6-7-11-21(20)30-22/h3-11,16-17,23,35-36H,12-15H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: JCBWRLHUDOYBQX-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 146.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.37
LogP ≤ 5	1.66
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-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174058384) is [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cnc3ccccc3n2)=NO1)B(O)O.

What is the InChIKey of [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is JCBWRLHUDOYBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BN5O5/c1-17(2)12-23(27(35)36)31-25(34)26(13-18-8-4-3-5-9-18)14-19(32-37-26)15-29-24(33)22-16-28-20-10-6-7-11-21(20)30-22/h3-11,16-17,23,35-36H,12-15H2,1-2H3,(H,29,33)(H,31,34).

What are the key properties of [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 503.37 g/mol, XLogP of 1.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174058384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).