[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid

C24H27BN4O4 — CID 157049321

IUPAC[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1
InChIInChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
InChIKeyRQXXOBNVVACHIB-UNMCSNQZSA-N
MW446.32 g/mol
LogP1.12
Rot. Bonds10

About [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid

[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid (PubChem CID 157049321) has the molecular formula C24H27BN4O4 and a molecular weight of 446.32 g/mol. Its IUPAC name is [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
PubChem CID157049321
Molecular FormulaC24H27BN4O4
Molecular Weight446.32 g/mol
Exact Mass446.21
IUPAC Name[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1
InChIInChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
InChIKeyRQXXOBNVVACHIB-UNMCSNQZSA-N
XLogP1.12
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid (CID 157049321) is [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid is CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1.
What is the InChIKey of [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The InChIKey is RQXXOBNVVACHIB-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1.
What are the key properties of [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid has a molecular weight of 446.32 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 157049321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).