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

C22H29BClN5O3 — CID 70249496

IUPAC[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCCC(NC(=O)Cn1nc(-c2ccccc2)nc1Cc1ccccc1)B(O)O
InChIInChI=1S/C22H28BN5O3.ClH/c24-14-8-7-13-19(23(30)31)25-21(29)16-28-20(15-17-9-3-1-4-10-17)26-22(27-28)18-11-5-2-6-12-18;/h1-6,9-12,19,30-31H,7-8,13-16,24H2,(H,25,29);1H
InChIKeyGCWHBBVIRLWYQT-UHFFFAOYSA-N
MW457.77 g/mol
LogP1.58
Rot. Bonds11

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

[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (PubChem CID 70249496) has the molecular formula C22H29BClN5O3 and a molecular weight of 457.77 g/mol. Its IUPAC name is [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
PubChem CID70249496
Molecular FormulaC22H29BClN5O3
Molecular Weight457.77 g/mol
Exact Mass457.21
IUPAC Name[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCCC(NC(=O)Cn1nc(-c2ccccc2)nc1Cc1ccccc1)B(O)O
InChIInChI=1S/C22H28BN5O3.ClH/c24-14-8-7-13-19(23(30)31)25-21(29)16-28-20(15-17-9-3-1-4-10-17)26-22(27-28)18-11-5-2-6-12-18;/h1-6,9-12,19,30-31H,7-8,13-16,24H2,(H,25,29);1H
InChIKeyGCWHBBVIRLWYQT-UHFFFAOYSA-N
XLogP1.58
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 51.58
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-(5-benzyl-3-phenyl-1,2,4-triazol-1-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-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
CID 21464933
[5-amino-1-[[2-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70251850
[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
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-[(2S)-butan-2-yl]acetamide
CID 92902789
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
N-(2,6-dimethylphenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1147433
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride (CID 70249496) is [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is Cl.NCCCCC(NC(=O)Cn1nc(-c2ccccc2)nc1Cc1ccccc1)B(O)O.
What is the InChIKey of [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
The InChIKey is GCWHBBVIRLWYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN5O3.ClH/c24-14-8-7-13-19(23(30)31)25-21(29)16-28-20(15-17-9-3-1-4-10-17)26-22(27-28)18-11-5-2-6-12-18;/h1-6,9-12,19,30-31H,7-8,13-16,24H2,(H,25,29);1H.
What are the key properties of [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride?
[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride has a molecular weight of 457.77 g/mol, XLogP of 1.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 70249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).