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

C26H38BN5O6 — CID 174060687

About [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-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-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174060687) has the molecular formula C26H38BN5O6 and a molecular weight of 527.43 g/mol. Its IUPAC name is [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-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-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174060687
• Molecular Formula: C26H38BN5O6
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.29
• IUPAC Name: [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-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)c3cc(C)nn3C(C)C)=NO2)c1
• InChI: InChI=1S/C26H38BN5O6/c1-16(2)10-23(27(35)36)29-25(34)26(13-19-8-7-9-21(12-19)37-6)14-20(31-38-26)15-28-24(33)22-11-18(5)30-32(22)17(3)4/h7-9,11-12,16-17,23,35-36H,10,13-15H2,1-6H3,(H,28,33)(H,29,34)
• InChIKey: WQTFJUJHSGNWBQ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	1.81
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-[[(5-methyl-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-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174060687) is [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-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-[[(5-methyl-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-[[(5-methyl-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)c3cc(C)nn3C(C)C)=NO2)c1.

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

The InChIKey is WQTFJUJHSGNWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BN5O6/c1-16(2)10-23(27(35)36)29-25(34)26(13-19-8-7-9-21(12-19)37-6)14-20(31-38-26)15-28-24(33)22-11-18(5)30-32(22)17(3)4/h7-9,11-12,16-17,23,35-36H,10,13-15H2,1-6H3,(H,28,33)(H,29,34).

What are the key properties of [1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-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-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 527.43 g/mol, XLogP of 1.81, 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-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174060687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).