[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid

C20H26BN3O4 — CID 159714062

IUPAC[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
SMILESCC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H26BN3O4/c1-14(2)10-16(21(27)28)12-19(25)17(11-15-6-4-3-5-7-15)24-20(26)18-13-22-8-9-23-18/h3-9,13-14,16-17,27-28H,10-12H2,1-2H3,(H,24,26)
InChIKeyXCOGEZGGEXBEIJ-UHFFFAOYSA-N
MW383.26 g/mol
LogP1.67
Rot. Bonds10

About [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid

[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid (PubChem CID 159714062) has the molecular formula C20H26BN3O4 and a molecular weight of 383.26 g/mol. Its IUPAC name is [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
PubChem CID159714062
Molecular FormulaC20H26BN3O4
Molecular Weight383.26 g/mol
Exact Mass383.20
IUPAC Name[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
SMILESCC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C20H26BN3O4/c1-14(2)10-16(21(27)28)12-19(25)17(11-15-6-4-3-5-7-15)24-20(26)18-13-22-8-9-23-18/h3-9,13-14,16-17,27-28H,10-12H2,1-2H3,(H,24,26)
InChIKeyXCOGEZGGEXBEIJ-UHFFFAOYSA-N
XLogP1.67
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 157226122
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
[(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-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S,5R)-5-[ethyl(methyl)carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336615
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[(2S,5R)-7-methyl-3-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]pyrazine-2-carboxamide
CID 160799138
N-[(2S,5R)-5-(3,7-dioxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159178582
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The IUPAC name of [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid (CID 159714062) is [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid.
What is the SMILES notation for [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The canonical SMILES for [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid is CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The InChIKey is XCOGEZGGEXBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN3O4/c1-14(2)10-16(21(27)28)12-19(25)17(11-15-6-4-3-5-7-15)24-20(26)18-13-22-8-9-23-18/h3-9,13-14,16-17,27-28H,10-12H2,1-2H3,(H,24,26).
What are the key properties of [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid has a molecular weight of 383.26 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid is sourced from PubChem (CID 159714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).