[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C20H27BN4O4 — CID 45139393

IUPAC[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C20H27BN4O4/c1-13(2)10-18(21(28)29)25-19(26)11-16(15-6-4-14(3)5-7-15)24-20(27)17-12-22-8-9-23-17/h4-9,12-13,16,18,28-29H,10-11H2,1-3H3,(H,24,27)(H,25,26)/t16?,18-/m0/s1
InChIKeyWXSNSXSTOXJAHD-DAFXYXGESA-N
MW398.27 g/mol
LogP1.19
Rot. Bonds9

About [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 45139393) has the molecular formula C20H27BN4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID45139393
Molecular FormulaC20H27BN4O4
Molecular Weight398.27 g/mol
Exact Mass398.21
IUPAC Name[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C20H27BN4O4/c1-13(2)10-18(21(28)29)25-19(26)11-16(15-6-4-14(3)5-7-15)24-20(27)17-12-22-8-9-23-17/h4-9,12-13,16,18,28-29H,10-11H2,1-3H3,(H,24,27)(H,25,26)/t16?,18-/m0/s1
InChIKeyWXSNSXSTOXJAHD-DAFXYXGESA-N
XLogP1.19
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139395
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide
CID 46865267
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 75307019
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
N-[2-[[(1R)-1-hydroxy-3-methylbutyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 144733404
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 45139393) is [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is Cc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cnccn2)cc1.
What is the InChIKey of [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is WXSNSXSTOXJAHD-DAFXYXGESA-N. The full InChI is InChI=1S/C20H27BN4O4/c1-13(2)10-18(21(28)29)25-19(26)11-16(15-6-4-14(3)5-7-15)24-20(27)17-12-22-8-9-23-17/h4-9,12-13,16,18,28-29H,10-11H2,1-3H3,(H,24,27)(H,25,26)/t16?,18-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 398.27 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 45139393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).