[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid

C26H34BN3O4 — CID 174135602

IUPAC[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C)NC(=O)C(C#N)CCc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C26H34BN3O4/c1-26(2,3)30-25(32)22(18-28)14-12-20-10-7-11-21(16-20)13-15-24(31)29-23(27(33)34)17-19-8-5-4-6-9-19/h4-11,16,22-23,33-34H,12-15,17H2,1-3H3,(H,29,31)(H,30,32)/t22?,23-/m0/s1
InChIKeyVCIHTODLRICICY-WCSIJFPASA-N
MW463.39 g/mol
LogP2.35
Rot. Bonds11

About [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174135602) has the molecular formula C26H34BN3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID174135602
Molecular FormulaC26H34BN3O4
Molecular Weight463.39 g/mol
Exact Mass463.26
IUPAC Name[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C)NC(=O)C(C#N)CCc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C26H34BN3O4/c1-26(2,3)30-25(32)22(18-28)14-12-20-10-7-11-21(16-20)13-15-24(31)29-23(27(33)34)17-19-8-5-4-6-9-19/h4-11,16,22-23,33-34H,12-15,17H2,1-3H3,(H,29,31)(H,30,32)/t22?,23-/m0/s1
InChIKeyVCIHTODLRICICY-WCSIJFPASA-N
XLogP2.35
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 147589383
[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
CID 174135679
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896
N-tert-butyl-2-cyano-3-(4-methylphenyl)propanamide
CID 82118130
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175503907
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid (CID 174135602) is [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid is CC(C)(C)NC(=O)C(C#N)CCc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is VCIHTODLRICICY-WCSIJFPASA-N. The full InChI is InChI=1S/C26H34BN3O4/c1-26(2,3)30-25(32)22(18-28)14-12-20-10-7-11-21(16-20)13-15-24(31)29-23(27(33)34)17-19-8-5-4-6-9-19/h4-11,16,22-23,33-34H,12-15,17H2,1-3H3,(H,29,31)(H,30,32)/t22?,23-/m0/s1.
What are the key properties of [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 463.39 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174135602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).