[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

C19H25BN4O5 — CID 174051799

IUPAC[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B(O)O
InChIInChI=1S/C19H25BN4O5/c1-29-13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyXNDVDZVALTXULW-UHFFFAOYSA-N
MW400.24 g/mol
LogP-0.26
Rot. Bonds11

About [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174051799) has the molecular formula C19H25BN4O5 and a molecular weight of 400.24 g/mol. Its IUPAC name is [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID174051799
Molecular FormulaC19H25BN4O5
Molecular Weight400.24 g/mol
Exact Mass400.19
IUPAC Name[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B(O)O
InChIInChI=1S/C19H25BN4O5/c1-29-13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyXNDVDZVALTXULW-UHFFFAOYSA-N
XLogP-0.26
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 5-0.26
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

[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656
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
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920322
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
CID 174051925
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911

Frequently Asked Questions

What is the IUPAC name of [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (CID 174051799) is [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is COCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B(O)O.
What is the InChIKey of [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is XNDVDZVALTXULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O5/c1-29-13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 400.24 g/mol, XLogP of -0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174051799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).