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

C28H33BN4O5 — CID 174220825

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

[1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174220825) has the molecular formula C28H33BN4O5 and a molecular weight of 516.41 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174220825
• Molecular Formula: C28H33BN4O5
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.25
• IUPAC Name: [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(C(C)NC(=O)c2nccc3ccccc23)=NO1)B(O)O
• InChI: InChI=1S/C28H33BN4O5/c1-18(2)15-24(29(36)37)32-27(35)28(16-20-9-5-4-6-10-20)17-23(33-38-28)19(3)31-26(34)25-22-12-8-7-11-21(22)13-14-30-25/h4-14,18-19,24,36-37H,15-17H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: KFIDPIDNNBHLJK-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 133.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174220825) is [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

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

The canonical SMILES for [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(C(C)NC(=O)c2nccc3ccccc23)=NO1)B(O)O.

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

The InChIKey is KFIDPIDNNBHLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BN4O5/c1-18(2)15-24(29(36)37)32-27(35)28(16-20-9-5-4-6-10-20)17-23(33-38-28)19(3)31-26(34)25-22-12-8-7-11-21(22)13-14-30-25/h4-14,18-19,24,36-37H,15-17H2,1-3H3,(H,31,34)(H,32,35).

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

[1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 516.41 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174220825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).