[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid

C24H29BN6O3 — CID 174136187

IUPAC[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)NCCc2cccc(C(C)C(C#N)n3cncn3)c2)B(O)O)cc1
InChIInChI=1S/C24H29BN6O3/c1-17-6-8-20(9-7-17)13-23(25(33)34)30-24(32)28-11-10-19-4-3-5-21(12-19)18(2)22(14-26)31-16-27-15-29-31/h3-9,12,15-16,18,22-23,33-34H,10-11,13H2,1-2H3,(H2,28,30,32)/t18?,22?,23-/m0/s1
InChIKeyCDOIOXXAFKSWTE-CKRJSAQMSA-N
MW460.35 g/mol
LogP1.92
Rot. Bonds10

About [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid

[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 174136187) has the molecular formula C24H29BN6O3 and a molecular weight of 460.35 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
PubChem CID174136187
Molecular FormulaC24H29BN6O3
Molecular Weight460.35 g/mol
Exact Mass460.24
IUPAC Name[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)NCCc2cccc(C(C)C(C#N)n3cncn3)c2)B(O)O)cc1
InChIInChI=1S/C24H29BN6O3/c1-17-6-8-20(9-7-17)13-23(25(33)34)30-24(32)28-11-10-19-4-3-5-21(12-19)18(2)22(14-26)31-16-27-15-29-31/h3-9,12,15-16,18,22-23,33-34H,10-11,13H2,1-2H3,(H2,28,30,32)/t18?,22?,23-/m0/s1
InChIKeyCDOIOXXAFKSWTE-CKRJSAQMSA-N
XLogP1.92
TPSA136.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
CID 174135679
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 150877311
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid
CID 162573317
1-benzhydryl-3-[2-(4-methylphenyl)ethyl]urea
CID 108867607
[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
CID 169258186
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile
CID 142596132
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175503907

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [(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) is [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)NCCc2cccc(C(C)C(C#N)n3cncn3)c2)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is CDOIOXXAFKSWTE-CKRJSAQMSA-N. The full InChI is InChI=1S/C24H29BN6O3/c1-17-6-8-20(9-7-17)13-23(25(33)34)30-24(32)28-11-10-19-4-3-5-21(12-19)18(2)22(14-26)31-16-27-15-29-31/h3-9,12,15-16,18,22-23,33-34H,10-11,13H2,1-2H3,(H2,28,30,32)/t18?,22?,23-/m0/s1.
What are the key properties of [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 460.35 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 174136187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).