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

C23H31BClN5O3 — CID 70251850

IUPAC[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCCC(NC(=O)Cc1nc(Cc2ccccc2)n(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C23H30BN5O3.ClH/c25-14-8-7-13-20(24(31)32)26-23(30)16-21-27-22(15-18-9-3-1-4-10-18)29(28-21)17-19-11-5-2-6-12-19;/h1-6,9-12,20,31-32H,7-8,13-17,25H2,(H,26,30);1H
InChIKeyLQEFKMYZTZSLOQ-UHFFFAOYSA-N
MW471.80 g/mol
LogP1.51
Rot. Bonds12

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

[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (PubChem CID 70251850) has the molecular formula C23H31BClN5O3 and a molecular weight of 471.80 g/mol. Its IUPAC name is [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
PubChem CID70251850
Molecular FormulaC23H31BClN5O3
Molecular Weight471.80 g/mol
Exact Mass471.22
IUPAC Name[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCCC(NC(=O)Cc1nc(Cc2ccccc2)n(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C23H30BN5O3.ClH/c25-14-8-7-13-20(24(31)32)26-23(30)16-21-27-22(15-18-9-3-1-4-10-18)29(28-21)17-19-11-5-2-6-12-19;/h1-6,9-12,20,31-32H,7-8,13-17,25H2,(H,26,30);1H
InChIKeyLQEFKMYZTZSLOQ-UHFFFAOYSA-N
XLogP1.51
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 51.51
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'}

Analyze [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-5-amino-1-[[2-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 67743565
[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70249496
[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
CID 21464933
[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid
CID 21464914
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
[1-benzyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methanol
CID 562532
[(1R)-1-[[(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765791
[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765801
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765746
2-[5-benzyl-3-(cyanomethyl)-1,2,4-triazol-1-yl]acetic acid
CID 19418470

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (CID 70251850) is [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is Cl.NCCCCC(NC(=O)Cc1nc(Cc2ccccc2)n(Cc2ccccc2)n1)B(O)O.
What is the InChIKey of [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The InChIKey is LQEFKMYZTZSLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN5O3.ClH/c25-14-8-7-13-20(24(31)32)26-23(30)16-21-27-22(15-18-9-3-1-4-10-18)29(28-21)17-19-11-5-2-6-12-19;/h1-6,9-12,20,31-32H,7-8,13-17,25H2,(H,26,30);1H.
What are the key properties of [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride has a molecular weight of 471.80 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 70251850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).