[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride

C17H27BClN5O3 — CID 67743565

IUPAC[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCc1nc(Cc2ccccc2)nn1CC(=O)N[C@@H](CCCCN)B(O)O.Cl
InChIInChI=1S/C17H26BN5O3.ClH/c1-13-20-16(11-14-7-3-2-4-8-14)22-23(13)12-17(24)21-15(18(25)26)9-5-6-10-19;/h2-4,7-8,15,25-26H,5-6,9-12,19H2,1H3,(H,21,24);1H/t15-;/m0./s1
InChIKeyJLEIXGLBCWGYPD-RSAXXLAASA-N
MW395.70 g/mol
LogP0.22
Rot. Bonds10

About [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride

[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (PubChem CID 67743565) has the molecular formula C17H27BClN5O3 and a molecular weight of 395.70 g/mol. Its IUPAC name is [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
PubChem CID67743565
Molecular FormulaC17H27BClN5O3
Molecular Weight395.70 g/mol
Exact Mass395.19
IUPAC Name[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCc1nc(Cc2ccccc2)nn1CC(=O)N[C@@H](CCCCN)B(O)O.Cl
InChIInChI=1S/C17H26BN5O3.ClH/c1-13-20-16(11-14-7-3-2-4-8-14)22-23(13)12-17(24)21-15(18(25)26)9-5-6-10-19;/h2-4,7-8,15,25-26H,5-6,9-12,19H2,1H3,(H,21,24);1H/t15-;/m0./s1
InChIKeyJLEIXGLBCWGYPD-RSAXXLAASA-N
XLogP0.22
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (CID 67743565) is [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is Cc1nc(Cc2ccccc2)nn1CC(=O)N[C@@H](CCCCN)B(O)O.Cl.
What is the InChIKey of [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The InChIKey is JLEIXGLBCWGYPD-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26BN5O3.ClH/c1-13-20-16(11-14-7-3-2-4-8-14)22-23(13)12-17(24)21-15(18(25)26)9-5-6-10-19;/h2-4,7-8,15,25-26H,5-6,9-12,19H2,1H3,(H,21,24);1H/t15-;/m0./s1.
What are the key properties of [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride has a molecular weight of 395.70 g/mol, XLogP of 0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 67743565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).