[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid

C24H31BN2O5 — CID 131746824

IUPAC[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(B(O)O)c(C=O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H31BN2O5/c1-7-21(24(4,5)6)27(23(30)18-11-15(2)10-16(3)12-18)26-22(29)17-8-9-20(25(31)32)19(13-17)14-28/h8-14,21,31-32H,7H2,1-6H3,(H,26,29)/t21-/m1/s1
InChIKeyQMUYEVFHBOOQOY-OAQYLSRUSA-N
MW438.33 g/mol
LogP2.41
Rot. Bonds6

About [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid

[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid (PubChem CID 131746824) has the molecular formula C24H31BN2O5 and a molecular weight of 438.33 g/mol. Its IUPAC name is [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
PubChem CID131746824
Molecular FormulaC24H31BN2O5
Molecular Weight438.33 g/mol
Exact Mass438.23
IUPAC Name[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(B(O)O)c(C=O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H31BN2O5/c1-7-21(24(4,5)6)27(23(30)18-11-15(2)10-16(3)12-18)26-22(29)17-8-9-20(25(31)32)19(13-17)14-28/h8-14,21,31-32H,7H2,1-6H3,(H,26,29)/t21-/m1/s1
InChIKeyQMUYEVFHBOOQOY-OAQYLSRUSA-N
XLogP2.41
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid (CID 131746824) is [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid is CC[C@@H](N(NC(=O)c1ccc(B(O)O)c(C=O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is QMUYEVFHBOOQOY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31BN2O5/c1-7-21(24(4,5)6)27(23(30)18-11-15(2)10-16(3)12-18)26-22(29)17-8-9-20(25(31)32)19(13-17)14-28/h8-14,21,31-32H,7H2,1-6H3,(H,26,29)/t21-/m1/s1.
What are the key properties of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid?
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 438.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 131746824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).