[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid

C26H37BN4O5 — CID 146983323

IUPAC[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)Cc1ccccc1)B(O)O
InChIInChI=1S/C26H37BN4O5/c1-17(2)12-21(30-26(34)22-16-28-10-11-29-22)23(32)15-20(14-19-8-6-5-7-9-19)25(33)31-24(27(35)36)13-18(3)4/h5-11,16-18,20-21,24,35-36H,12-15H2,1-4H3,(H,30,34)(H,31,33)/t20-,21+,24+/m1/s1
InChIKeyAOTAZAHSIWIVQA-DPLHUUCSSA-N
MW496.42 g/mol
LogP1.98
Rot. Bonds14

About [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 146983323) has the molecular formula C26H37BN4O5 and a molecular weight of 496.42 g/mol. Its IUPAC name is [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID146983323
Molecular FormulaC26H37BN4O5
Molecular Weight496.42 g/mol
Exact Mass496.29
IUPAC Name[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)Cc1ccccc1)B(O)O
InChIInChI=1S/C26H37BN4O5/c1-17(2)12-21(30-26(34)22-16-28-10-11-29-22)23(32)15-20(14-19-8-6-5-7-9-19)25(33)31-24(27(35)36)13-18(3)4/h5-11,16-18,20-21,24,35-36H,12-15H2,1-4H3,(H,30,34)(H,31,33)/t20-,21+,24+/m1/s1
InChIKeyAOTAZAHSIWIVQA-DPLHUUCSSA-N
XLogP1.98
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.98
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

[(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
[(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
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
N-[(2S,5R)-5-[ethyl(methyl)carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336615
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
[(1R)-3-methyl-1-[[3-(1-methylimidazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174052212
[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 157226122

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid (CID 146983323) is [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AOTAZAHSIWIVQA-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H37BN4O5/c1-17(2)12-21(30-26(34)22-16-28-10-11-29-22)23(32)15-20(14-19-8-6-5-7-9-19)25(33)31-24(27(35)36)13-18(3)4/h5-11,16-18,20-21,24,35-36H,12-15H2,1-4H3,(H,30,34)(H,31,33)/t20-,21+,24+/m1/s1.
What are the key properties of [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 496.42 g/mol, XLogP of 1.98, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 146983323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).