[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid

C22H38BN5O5 — CID 46227313

IUPAC[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)B(O)O
InChIInChI=1S/C22H38BN5O5/c1-13(2)9-16(27-22(31)18-12-24-7-8-25-18)20(29)26-17(10-14(3)4)21(30)28-19(23(32)33)11-15(5)6/h7-8,12-17,19,32-33H,9-11H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-,17-,19+/m0/s1
InChIKeyIESAJWLUMKWORJ-JENIJYKNSA-N
MW463.39 g/mol
LogP0.69
Rot. Bonds13

About [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid (PubChem CID 46227313) has the molecular formula C22H38BN5O5 and a molecular weight of 463.39 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid
PubChem CID46227313
Molecular FormulaC22H38BN5O5
Molecular Weight463.39 g/mol
Exact Mass463.30
IUPAC Name[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)B(O)O
InChIInChI=1S/C22H38BN5O5/c1-13(2)9-16(27-22(31)18-12-24-7-8-25-18)20(29)26-17(10-14(3)4)21(30)28-19(23(32)33)11-15(5)6/h7-8,12-17,19,32-33H,9-11H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-,17-,19+/m0/s1
InChIKeyIESAJWLUMKWORJ-JENIJYKNSA-N
XLogP0.69
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800539
[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
CID 53362657
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
pyrazinoyl-Leu-Ile-Gly-Arg-Leu-Ile-NH2
CID 44433914
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 53362597
[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 53362656
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[(1R)-1-[[(2S)-3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 145982669
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butyl]boronic acid
CID 164611518
Lonp1-IN-2
CID 164611915
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 164612283
[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 164615471

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid (CID 46227313) is [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid?
The InChIKey is IESAJWLUMKWORJ-JENIJYKNSA-N. The full InChI is InChI=1S/C22H38BN5O5/c1-13(2)9-16(27-22(31)18-12-24-7-8-25-18)20(29)26-17(10-14(3)4)21(30)28-19(23(32)33)11-15(5)6/h7-8,12-17,19,32-33H,9-11H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-,17-,19+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid has a molecular weight of 463.39 g/mol, XLogP of 0.69, 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)-4-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 46227313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).