[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C23H28BCl2N3O6S — CID 174058437

About [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174058437) has the molecular formula C23H28BCl2N3O6S and a molecular weight of 556.28 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174058437
• Molecular Formula: C23H28BCl2N3O6S
• Molecular Weight: 556.28 g/mol
• Exact Mass: 555.12
• IUPAC Name: [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNS(=O)(=O)c2cc(Cl)ccc2Cl)=NO1)B(O)O
• InChI: InChI=1S/C23H28BCl2N3O6S/c1-15(2)10-21(24(31)32)28-22(30)23(12-16-6-4-3-5-7-16)13-18(29-35-23)14-27-36(33,34)20-11-17(25)8-9-19(20)26/h3-9,11,15,21,27,31-32H,10,12-14H2,1-2H3,(H,28,30)
• InChIKey: WTTSPYPUFQQSOU-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.28
LogP ≤ 5	2.57
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 [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174058437) is [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

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

The canonical SMILES for [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNS(=O)(=O)c2cc(Cl)ccc2Cl)=NO1)B(O)O.

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

The InChIKey is WTTSPYPUFQQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BCl2N3O6S/c1-15(2)10-21(24(31)32)28-22(30)23(12-16-6-4-3-5-7-16)13-18(29-35-23)14-27-36(33,34)20-11-17(25)8-9-19(20)26/h3-9,11,15,21,27,31-32H,10,12-14H2,1-2H3,(H,28,30).

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

[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 556.28 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174058437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).