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

C28H33BN4O5 — CID 163398858

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398858) has the molecular formula C28H33BN4O5 and a molecular weight of 516.41 g/mol. Its IUPAC name is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 163398858
• Molecular Formula: C28H33BN4O5
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.25
• IUPAC Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)C1(CCc2ccccc2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B(O)O
• InChI: InChI=1S/C28H33BN4O5/c1-19(2)16-24(29(36)37)32-27(35)28(14-12-20-8-4-3-5-9-20)17-22(33-38-28)18-31-26(34)25-23-11-7-6-10-21(23)13-15-30-25/h3-11,13,15,19,24,36-37H,12,14,16-18H2,1-2H3,(H,31,34)(H,32,35)/t24-,28?/m0/s1
• InChIKey: WRVANIUZBUGYET-ZZDYIDRTSA-N
• XLogP: 2.66
• TPSA: 133.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	2.66
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 [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398858) is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

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

The canonical SMILES for [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)C1(CCc2ccccc2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B(O)O.

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

The InChIKey is WRVANIUZBUGYET-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H33BN4O5/c1-19(2)16-24(29(36)37)32-27(35)28(14-12-20-8-4-3-5-9-20)17-22(33-38-28)18-31-26(34)25-23-11-7-6-10-21(23)13-15-30-25/h3-11,13,15,19,24,36-37H,12,14,16-18H2,1-2H3,(H,31,34)(H,32,35)/t24-,28?/m0/s1.

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 516.41 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).