4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid

C28H33B2N3O9 — CID 172528909

About 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 172528909) has the molecular formula C28H33B2N3O9 and a molecular weight of 577.21 g/mol. Its IUPAC name is 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 172528909
• Molecular Formula: C28H33B2N3O9
• Molecular Weight: 577.21 g/mol
• Exact Mass: 577.24
• IUPAC Name: 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC1(C)OB(O)c2c(C(=O)NC3CN(C(=O)CCC(=O)O)CC3NC(=O)c3cccc4c3B(O)OC4(C)C)cccc21
• InChI: InChI=1S/C28H33B2N3O9/c1-27(2)17-9-5-7-15(23(17)29(39)41-27)25(37)31-19-13-33(21(34)11-12-22(35)36)14-20(19)32-26(38)16-8-6-10-18-24(16)30(40)42-28(18,3)4/h5-10,19-20,39-40H,11-14H2,1-4H3,(H,31,37)(H,32,38)(H,35,36)
• InChIKey: ZDPOXMFAPYIQTG-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 174.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.21
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
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 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 172528909) is 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid is CC1(C)OB(O)c2c(C(=O)NC3CN(C(=O)CCC(=O)O)CC3NC(=O)c3cccc4c3B(O)OC4(C)C)cccc21.

What is the InChIKey of 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is ZDPOXMFAPYIQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33B2N3O9/c1-27(2)17-9-5-7-15(23(17)29(39)41-27)25(37)31-19-13-33(21(34)11-12-22(35)36)14-20(19)32-26(38)16-8-6-10-18-24(16)30(40)42-28(18,3)4/h5-10,19-20,39-40H,11-14H2,1-4H3,(H,31,37)(H,32,38)(H,35,36).

What are the key properties of 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid?

4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 577.21 g/mol, XLogP of -0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 172528909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).