[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid

C26H26BN3O3 — CID 175503907

IUPAC[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCc2cccc(C=C(C#N)c3ccccn3)c2)B(O)O)cc1
InChIInChI=1S/C26H26BN3O3/c1-19-8-10-21(11-9-19)17-25(27(32)33)30-26(31)13-12-20-5-4-6-22(15-20)16-23(18-28)24-7-2-3-14-29-24/h2-11,14-16,25,32-33H,12-13,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyCAFXWPBENBQDHW-VWLOTQADSA-N
MW439.32 g/mol
LogP3.13
Rot. Bonds9

About [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid

[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 175503907) has the molecular formula C26H26BN3O3 and a molecular weight of 439.32 g/mol. Its IUPAC name is [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
PubChem CID175503907
Molecular FormulaC26H26BN3O3
Molecular Weight439.32 g/mol
Exact Mass439.21
IUPAC Name[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCc2cccc(C=C(C#N)c3ccccn3)c2)B(O)O)cc1
InChIInChI=1S/C26H26BN3O3/c1-19-8-10-21(11-9-19)17-25(27(32)33)30-26(31)13-12-20-5-4-6-22(15-20)16-23(18-28)24-7-2-3-14-29-24/h2-11,14-16,25,32-33H,12-13,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyCAFXWPBENBQDHW-VWLOTQADSA-N
XLogP3.13
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 150877311
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 151009689
[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174105983
(E)-3-[3-(2-hydroxyethyl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 155123442
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
CID 174105994
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 175503907) is [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)CCc2cccc(C=C(C#N)c3ccccn3)c2)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is CAFXWPBENBQDHW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26BN3O3/c1-19-8-10-21(11-9-19)17-25(27(32)33)30-26(31)13-12-20-5-4-6-22(15-20)16-23(18-28)24-7-2-3-14-29-24/h2-11,14-16,25,32-33H,12-13,17H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 439.32 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 175503907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).