[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

C25H34BFN2O5 — CID 86282350

IUPAC[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H34BFN2O5/c1-8-20(25(4,5)6)29(24(31)18-12-15(2)11-16(3)13-18)28-23(30)19-10-9-17(14-34-7)21(22(19)27)26(32)33/h9-13,20,32-33H,8,14H2,1-7H3,(H,28,30)/t20-/m1/s1
InChIKeyJJNAOTDRDJNNIX-HXUWFJFHSA-N
MW472.37 g/mol
LogP2.88
Rot. Bonds7

About [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (PubChem CID 86282350) has the molecular formula C25H34BFN2O5 and a molecular weight of 472.37 g/mol. Its IUPAC name is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
PubChem CID86282350
Molecular FormulaC25H34BFN2O5
Molecular Weight472.37 g/mol
Exact Mass472.25
IUPAC Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H34BFN2O5/c1-8-20(25(4,5)6)29(24(31)18-12-15(2)11-16(3)13-18)28-23(30)19-10-9-17(14-34-7)21(22(19)27)26(32)33/h9-13,20,32-33H,8,14H2,1-7H3,(H,28,30)/t20-/m1/s1
InChIKeyJJNAOTDRDJNNIX-HXUWFJFHSA-N
XLogP2.88
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (CID 86282350) is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is CC[C@@H](N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The InChIKey is JJNAOTDRDJNNIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34BFN2O5/c1-8-20(25(4,5)6)29(24(31)18-12-15(2)11-16(3)13-18)28-23(30)19-10-9-17(14-34-7)21(22(19)27)26(32)33/h9-13,20,32-33H,8,14H2,1-7H3,(H,28,30)/t20-/m1/s1.
What are the key properties of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid has a molecular weight of 472.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 86282350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).