[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid

C23H26BN5O3 — CID 174135679

IUPAC[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(Cc1cccc(CCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)n1cncn1
InChIInChI=1S/C23H26BN5O3/c25-15-21(29-17-26-16-27-29)13-20-10-4-8-18(12-20)9-5-11-23(30)28-22(24(31)32)14-19-6-2-1-3-7-19/h1-4,6-8,10,12,16-17,21-22,31-32H,5,9,11,13-14H2,(H,28,30)/t21?,22-/m0/s1
InChIKeyQJAMHHRSYOZCAZ-KEKNWZKVSA-N
MW431.31 g/mol
LogP1.65
Rot. Bonds11

About [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174135679) has the molecular formula C23H26BN5O3 and a molecular weight of 431.31 g/mol. Its IUPAC name is [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
PubChem CID174135679
Molecular FormulaC23H26BN5O3
Molecular Weight431.31 g/mol
Exact Mass431.21
IUPAC Name[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(Cc1cccc(CCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)n1cncn1
InChIInChI=1S/C23H26BN5O3/c25-15-21(29-17-26-16-27-29)13-20-10-4-8-18(12-20)9-5-11-23(30)28-22(24(31)32)14-19-6-2-1-3-7-19/h1-4,6-8,10,12,16-17,21-22,31-32H,5,9,11,13-14H2,(H,28,30)/t21?,22-/m0/s1
InChIKeyQJAMHHRSYOZCAZ-KEKNWZKVSA-N
XLogP1.65
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174136187
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896
[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
N-(1-cyanobutyl)-4-phenylbutanamide
CID 61119296
(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28788825
N-(1-cyano-2-methylpropyl)-4-phenylbutanamide
CID 63930626
[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175503907
[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
CID 78135033
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
CID 71011610

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid (CID 174135679) is [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid is N#CC(Cc1cccc(CCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)n1cncn1.
What is the InChIKey of [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is QJAMHHRSYOZCAZ-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H26BN5O3/c25-15-21(29-17-26-16-27-29)13-20-10-4-8-18(12-20)9-5-11-23(30)28-22(24(31)32)14-19-6-2-1-3-7-19/h1-4,6-8,10,12,16-17,21-22,31-32H,5,9,11,13-14H2,(H,28,30)/t21?,22-/m0/s1.
What are the key properties of [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 431.31 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174135679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).