[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene

C20H31BN4O4 — CID 155737360

IUPAC[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene
SMILESCC(C)C[C@H](NC(=O)C(C)NC(=O)C1=NCCN=C1)B(O)O.Cc1ccccc1
InChIInChI=1S/C13H23BN4O4.C7H8/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10;1-7-5-3-2-4-6-7/h7-9,11,21-22H,4-6H2,1-3H3,(H,17,20)(H,18,19);2-6H,1H3/t9?,11-;/m0./s1
InChIKeyDBWSQRMKIZWGFB-VLTGDTDDSA-N
MW402.30 g/mol
LogP0.55
Rot. Bonds7

About [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene

[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene (PubChem CID 155737360) has the molecular formula C20H31BN4O4 and a molecular weight of 402.30 g/mol. Its IUPAC name is [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene.

Molecular Properties

Compound Name[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene
PubChem CID155737360
Molecular FormulaC20H31BN4O4
Molecular Weight402.30 g/mol
Exact Mass402.24
IUPAC Name[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene
SMILESCC(C)C[C@H](NC(=O)C(C)NC(=O)C1=NCCN=C1)B(O)O.Cc1ccccc1
InChIInChI=1S/C13H23BN4O4.C7H8/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10;1-7-5-3-2-4-6-7/h7-9,11,21-22H,4-6H2,1-3H3,(H,17,20)(H,18,19);2-6H,1H3/t9?,11-;/m0./s1
InChIKeyDBWSQRMKIZWGFB-VLTGDTDDSA-N
XLogP0.55
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid
CID 167668992
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 58657712
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
CID 58080066
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid
CID 174058339

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene?
The IUPAC name of [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene (CID 155737360) is [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene.
What is the SMILES notation for [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene?
The canonical SMILES for [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene is CC(C)C[C@H](NC(=O)C(C)NC(=O)C1=NCCN=C1)B(O)O.Cc1ccccc1.
What is the InChIKey of [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene?
The InChIKey is DBWSQRMKIZWGFB-VLTGDTDDSA-N. The full InChI is InChI=1S/C13H23BN4O4.C7H8/c1-8(2)6-11(14(21)22)18-12(19)9(3)17-13(20)10-7-15-4-5-16-10;1-7-5-3-2-4-6-7/h7-9,11,21-22H,4-6H2,1-3H3,(H,17,20)(H,18,19);2-6H,1H3/t9?,11-;/m0./s1.
What are the key properties of [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene?
[(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene has a molecular weight of 402.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-(2,3-dihydropyrazine-5-carbonylamino)propanoylamino]-3-methylbutyl]boronic acid;toluene is sourced from PubChem (CID 155737360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).