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

C24H33BN4O5 — CID 163398710

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398710) has the molecular formula C24H33BN4O5 and a molecular weight of 468.36 g/mol. Its IUPAC name is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 163398710
• Molecular Formula: C24H33BN4O5
• Molecular Weight: 468.36 g/mol
• Exact Mass: 468.25
• IUPAC Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)C1(CC(C)C)CC(CNC(=O)c2nccc3ccccc23)=NO1)B(O)O
• InChI: InChI=1S/C24H33BN4O5/c1-15(2)11-20(25(32)33)28-23(31)24(12-16(3)4)13-18(29-34-24)14-27-22(30)21-19-8-6-5-7-17(19)9-10-26-21/h5-10,15-16,20,32-33H,11-14H2,1-4H3,(H,27,30)(H,28,31)/t20-,24?/m0/s1
• InChIKey: SMRCZGSJSQNJJB-QHELBMECSA-N
• XLogP: 2.07
• TPSA: 133.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	2.07
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-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398710) is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-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-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

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

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

The InChIKey is SMRCZGSJSQNJJB-QHELBMECSA-N. The full InChI is InChI=1S/C24H33BN4O5/c1-15(2)11-20(25(32)33)28-23(31)24(12-16(3)4)13-18(29-34-24)14-27-22(30)21-19-8-6-5-7-17(19)9-10-26-21/h5-10,15-16,20,32-33H,11-14H2,1-4H3,(H,27,30)(H,28,31)/t20-,24?/m0/s1.

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 468.36 g/mol, XLogP of 2.07, 10 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-methylpropyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).