[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid

C20H27BN4O4 — CID 123996973

IUPAC[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
SMILESCC(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H27BN4O4/c1-14(2)8-9-18(21(28)29)25-19(26)16(12-15-6-4-3-5-7-15)24-20(27)17-13-22-10-11-23-17/h3-7,10-11,13-14,16,18,28-29H,8-9,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMZSKVPALKCGBGU-UHFFFAOYSA-N
MW398.27 g/mol
LogP0.75
Rot. Bonds10

About [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid

[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid (PubChem CID 123996973) has the molecular formula C20H27BN4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid.

Molecular Properties

Compound Name[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
PubChem CID123996973
Molecular FormulaC20H27BN4O4
Molecular Weight398.27 g/mol
Exact Mass398.21
IUPAC Name[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
SMILESCC(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H27BN4O4/c1-14(2)8-9-18(21(28)29)25-19(26)16(12-15-6-4-3-5-7-15)24-20(27)17-13-22-10-11-23-17/h3-7,10-11,13-14,16,18,28-29H,8-9,12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMZSKVPALKCGBGU-UHFFFAOYSA-N
XLogP0.75
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
[3-methyl-4-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 68718388
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920322
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid?
The IUPAC name of [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid (CID 123996973) is [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid.
What is the SMILES notation for [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid?
The canonical SMILES for [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid is CC(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid?
The InChIKey is MZSKVPALKCGBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O4/c1-14(2)8-9-18(21(28)29)25-19(26)16(12-15-6-4-3-5-7-15)24-20(27)17-13-22-10-11-23-17/h3-7,10-11,13-14,16,18,28-29H,8-9,12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid?
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid has a molecular weight of 398.27 g/mol, XLogP of 0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid is sourced from PubChem (CID 123996973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).