[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

C21H24BN5O5 — CID 168920322

IUPAC[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESO=C(NC(Cc1ncco1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O)c1cnccn1
InChIInChI=1S/C21H24BN5O5/c28-20(27-18(22(30)31)8-4-7-15-5-2-1-3-6-15)16(13-19-25-11-12-32-19)26-21(29)17-14-23-9-10-24-17/h1-3,5-6,9-12,14,16,18,30-31H,4,7-8,13H2,(H,26,29)(H,27,28)/t16?,18-/m0/s1
InChIKeyNNDNPRVVKUMYLM-DAFXYXGESA-N
MW437.27 g/mol
LogP0.33
Rot. Bonds11

About [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 168920322) has the molecular formula C21H24BN5O5 and a molecular weight of 437.27 g/mol. Its IUPAC name is [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID168920322
Molecular FormulaC21H24BN5O5
Molecular Weight437.27 g/mol
Exact Mass437.19
IUPAC Name[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESO=C(NC(Cc1ncco1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O)c1cnccn1
InChIInChI=1S/C21H24BN5O5/c28-20(27-18(22(30)31)8-4-7-15-5-2-1-3-6-15)16(13-19-25-11-12-32-19)26-21(29)17-14-23-9-10-24-17/h1-3,5-6,9-12,14,16,18,30-31H,4,7-8,13H2,(H,26,29)(H,27,28)/t16?,18-/m0/s1
InChIKeyNNDNPRVVKUMYLM-DAFXYXGESA-N
XLogP0.33
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174052369
[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid
CID 174072765
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-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (CID 168920322) is [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is O=C(NC(Cc1ncco1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O)c1cnccn1.
What is the InChIKey of [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is NNDNPRVVKUMYLM-DAFXYXGESA-N. The full InChI is InChI=1S/C21H24BN5O5/c28-20(27-18(22(30)31)8-4-7-15-5-2-1-3-6-15)16(13-19-25-11-12-32-19)26-21(29)17-14-23-9-10-24-17/h1-3,5-6,9-12,14,16,18,30-31H,4,7-8,13H2,(H,26,29)(H,27,28)/t16?,18-/m0/s1.
What are the key properties of [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 437.27 g/mol, XLogP of 0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 168920322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).