[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

C20H27BN4O5 — CID 11560659

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H27BN4O5/c1-12(2)9-17(21(29)30)24-20(28)18(13(3)26)25-19(27)16-11-22-10-15(23-16)14-7-5-4-6-8-14/h4-8,10-13,17-18,26,29-30H,9H2,1-3H3,(H,24,28)(H,25,27)/t13-,17+,18+/m1/s1
InChIKeyZTUUBHDWXUYLIL-BVGQSLNGSA-N
MW414.27 g/mol
LogP0.17
Rot. Bonds9

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 11560659) has the molecular formula C20H27BN4O5 and a molecular weight of 414.27 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID11560659
Molecular FormulaC20H27BN4O5
Molecular Weight414.27 g/mol
Exact Mass414.21
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H27BN4O5/c1-12(2)9-17(21(29)30)24-20(28)18(13(3)26)25-19(27)16-11-22-10-15(23-16)14-7-5-4-6-8-14/h4-8,10-13,17-18,26,29-30H,9H2,1-3H3,(H,24,28)(H,25,27)/t13-,17+,18+/m1/s1
InChIKeyZTUUBHDWXUYLIL-BVGQSLNGSA-N
XLogP0.17
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (CID 11560659) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2ccccc2)n1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ZTUUBHDWXUYLIL-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H27BN4O5/c1-12(2)9-17(21(29)30)24-20(28)18(13(3)26)25-19(27)16-11-22-10-15(23-16)14-7-5-4-6-8-14/h4-8,10-13,17-18,26,29-30H,9H2,1-3H3,(H,24,28)(H,25,27)/t13-,17+,18+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 414.27 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyrazine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 11560659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).