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

C36H38BN5O5 — CID 46227227

IUPAC[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C36H38BN5O5/c1-23(2)17-33(37(46)47)42-35(44)31(21-25-12-14-27-8-4-6-10-29(27)19-25)40-34(43)30(41-36(45)32-22-38-15-16-39-32)20-24-11-13-26-7-3-5-9-28(26)18-24/h3-16,18-19,22-23,30-31,33,46-47H,17,20-21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/t30-,31-,33+/m0/s1
InChIKeyWUVJOGYHYARGME-MZSJJGOWSA-N
MW631.54 g/mol
LogP3.39
Rot. Bonds13

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

[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid (PubChem CID 46227227) has the molecular formula C36H38BN5O5 and a molecular weight of 631.54 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
PubChem CID46227227
Molecular FormulaC36H38BN5O5
Molecular Weight631.54 g/mol
Exact Mass631.30
IUPAC Name[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C36H38BN5O5/c1-23(2)17-33(37(46)47)42-35(44)31(21-25-12-14-27-8-4-6-10-29(27)19-25)40-34(43)30(41-36(45)32-22-38-15-16-39-32)20-24-11-13-26-7-3-5-9-28(26)18-24/h3-16,18-19,22-23,30-31,33,46-47H,17,20-21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/t30-,31-,33+/m0/s1
InChIKeyWUVJOGYHYARGME-MZSJJGOWSA-N
XLogP3.39
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.54
LogP ≤ 53.39
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-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid (CID 46227227) is [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The InChIKey is WUVJOGYHYARGME-MZSJJGOWSA-N. The full InChI is InChI=1S/C36H38BN5O5/c1-23(2)17-33(37(46)47)42-35(44)31(21-25-12-14-27-8-4-6-10-29(27)19-25)40-34(43)30(41-36(45)32-22-38-15-16-39-32)20-24-11-13-26-7-3-5-9-28(26)18-24/h3-16,18-19,22-23,30-31,33,46-47H,17,20-21H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/t30-,31-,33+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid has a molecular weight of 631.54 g/mol, XLogP of 3.39, 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-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 46227227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).