[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C25H36BN5O6 — CID 174060856

About [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174060856) has the molecular formula C25H36BN5O6 and a molecular weight of 513.40 g/mol. Its IUPAC name is [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174060856
• Molecular Formula: C25H36BN5O6
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.28
• IUPAC Name: [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: COc1cccc(CC2(C(=O)NC(CC(C)C)B(O)O)CC(CNC(=O)c3ccnn3C(C)C)=NO2)c1
• InChI: InChI=1S/C25H36BN5O6/c1-16(2)11-22(26(34)35)29-24(33)25(13-18-7-6-8-20(12-18)36-5)14-19(30-37-25)15-27-23(32)21-9-10-28-31(21)17(3)4/h6-10,12,16-17,22,34-35H,11,13-15H2,1-5H3,(H,27,32)(H,29,33)
• InChIKey: QJRGLPYGLOPZSK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174060856) is [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

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

The canonical SMILES for [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is COc1cccc(CC2(C(=O)NC(CC(C)C)B(O)O)CC(CNC(=O)c3ccnn3C(C)C)=NO2)c1.

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

The InChIKey is QJRGLPYGLOPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BN5O6/c1-16(2)11-22(26(34)35)29-24(33)25(13-18-7-6-8-20(12-18)36-5)14-19(30-37-25)15-27-23(32)21-9-10-28-31(21)17(3)4/h6-10,12,16-17,22,34-35H,11,13-15H2,1-5H3,(H,27,32)(H,29,33).

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

[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 513.40 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174060856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).