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

C22H32BN3O5Si — CID 157226122

IUPAC[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
SMILESCC(C)CC(CC(=O)[C@H](Cc1ccc([Si](C)(C)O)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C22H32BN3O5Si/c1-15(2)11-17(23(29)30)13-21(27)19(26-22(28)20-14-24-9-10-25-20)12-16-5-7-18(8-6-16)32(3,4)31/h5-10,14-15,17,19,29-31H,11-13H2,1-4H3,(H,26,28)/t17?,19-/m0/s1
InChIKeyQRNPDERCWMDOOE-NNBQYGFHSA-N
MW457.41 g/mol
LogP1.07
Rot. Bonds11

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

[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid (PubChem CID 157226122) has the molecular formula C22H32BN3O5Si and a molecular weight of 457.41 g/mol. Its IUPAC name is [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
PubChem CID157226122
Molecular FormulaC22H32BN3O5Si
Molecular Weight457.41 g/mol
Exact Mass457.22
IUPAC Name[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
SMILESCC(C)CC(CC(=O)[C@H](Cc1ccc([Si](C)(C)O)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C22H32BN3O5Si/c1-15(2)11-17(23(29)30)13-21(27)19(26-22(28)20-14-24-9-10-25-20)12-16-5-7-18(8-6-16)32(3,4)31/h5-10,14-15,17,19,29-31H,11-13H2,1-4H3,(H,26,28)/t17?,19-/m0/s1
InChIKeyQRNPDERCWMDOOE-NNBQYGFHSA-N
XLogP1.07
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[(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,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
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
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
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[1-[4-(2-methylpropyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 42997249

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The IUPAC name of [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid (CID 157226122) is [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid.
What is the SMILES notation for [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The canonical SMILES for [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid is CC(C)CC(CC(=O)[C@H](Cc1ccc([Si](C)(C)O)cc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
The InChIKey is QRNPDERCWMDOOE-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H32BN3O5Si/c1-15(2)11-17(23(29)30)13-21(27)19(26-22(28)20-14-24-9-10-25-20)12-16-5-7-18(8-6-16)32(3,4)31/h5-10,14-15,17,19,29-31H,11-13H2,1-4H3,(H,26,28)/t17?,19-/m0/s1.
What are the key properties of [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid?
[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid has a molecular weight of 457.41 g/mol, XLogP of 1.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid is sourced from PubChem (CID 157226122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).