[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid

C28H34BN5O5 — CID 46227257

IUPAC[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25+/m0/s1
InChIKeyWXSBJLWLFBBGKF-SONWIMMPSA-N
MW531.42 g/mol
LogP1.09
Rot. Bonds13

About [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid (PubChem CID 46227257) has the molecular formula C28H34BN5O5 and a molecular weight of 531.42 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
PubChem CID46227257
Molecular FormulaC28H34BN5O5
Molecular Weight531.42 g/mol
Exact Mass531.27
IUPAC Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25+/m0/s1
InChIKeyWXSBJLWLFBBGKF-SONWIMMPSA-N
XLogP1.09
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid (CID 46227257) is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The InChIKey is WXSBJLWLFBBGKF-SONWIMMPSA-N. The full InChI is InChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid has a molecular weight of 531.42 g/mol, XLogP of 1.09, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 46227257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).