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

C28H30BF3N4O6 — CID 163398414

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398414) has the molecular formula C28H30BF3N4O6 and a molecular weight of 586.38 g/mol. Its IUPAC name is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 163398414
• Molecular Formula: C28H30BF3N4O6
• Molecular Weight: 586.38 g/mol
• Exact Mass: 586.22
• IUPAC Name: [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)C1(Cc2cccc(OC(F)(F)F)c2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B(O)O
• InChI: InChI=1S/C28H30BF3N4O6/c1-17(2)12-23(29(39)40)35-26(38)27(14-18-6-5-8-21(13-18)41-28(30,31)32)15-20(36-42-27)16-34-25(37)24-22-9-4-3-7-19(22)10-11-33-24/h3-11,13,17,23,39-40H,12,14-16H2,1-2H3,(H,34,37)(H,35,38)/t23-,27?/m0/s1
• InChIKey: VJSCJXQLUZOILY-DCCUJTHKSA-N
• XLogP: 3.16
• TPSA: 142.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	3.16
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 [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398414) is [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-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-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)C1(Cc2cccc(OC(F)(F)F)c2)CC(CNC(=O)c2nccc3ccccc23)=NO1)B(O)O.

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

The InChIKey is VJSCJXQLUZOILY-DCCUJTHKSA-N. The full InChI is InChI=1S/C28H30BF3N4O6/c1-17(2)12-23(29(39)40)35-26(38)27(14-18-6-5-8-21(13-18)41-28(30,31)32)15-20(36-42-27)16-34-25(37)24-22-9-4-3-7-19(22)10-11-33-24/h3-11,13,17,23,39-40H,12,14-16H2,1-2H3,(H,34,37)(H,35,38)/t23-,27?/m0/s1.

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

[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 586.38 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).