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

C18H28BN5O3 — CID 21464914

IUPAC[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid
SMILESNCCCCC(NC(=O)Cn1cnc(CCCc2ccccc2)n1)B(O)O
InChIInChI=1S/C18H28BN5O3/c20-12-5-4-10-16(19(26)27)22-18(25)13-24-14-21-17(23-24)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,14,16,26-27H,4-6,9-13,20H2,(H,22,25)
InChIKeyTUPMDARVFRYUFT-UHFFFAOYSA-N
MW373.27 g/mol
LogP0.08
Rot. Bonds12

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

[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid (PubChem CID 21464914) has the molecular formula C18H28BN5O3 and a molecular weight of 373.27 g/mol. Its IUPAC name is [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid
PubChem CID21464914
Molecular FormulaC18H28BN5O3
Molecular Weight373.27 g/mol
Exact Mass373.23
IUPAC Name[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid
SMILESNCCCCC(NC(=O)Cn1cnc(CCCc2ccccc2)n1)B(O)O
InChIInChI=1S/C18H28BN5O3/c20-12-5-4-10-16(19(26)27)22-18(25)13-24-14-21-17(23-24)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,14,16,26-27H,4-6,9-13,20H2,(H,22,25)
InChIKeyTUPMDARVFRYUFT-UHFFFAOYSA-N
XLogP0.08
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 50.08
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-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid with MolForge

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Related Compounds

[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
CID 21464933
[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70249496
[(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-(1,5-dibenzyl-1,2,4-triazol-3-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70251850
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
2-(4-aminopyrazol-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 61113208
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
16-phenyl-14-(2-phenylethyl)hexadecan-1-amine
CID 139723789
3-amino-N-(1,5-diphenylpentyl)propanamide;hydrochloride
CID 119341740
2-amino-N-(1,5-diphenylpentan-3-yl)acetamide
CID 119340752
[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920044

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid?
The IUPAC name of [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid (CID 21464914) is [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid.
What is the SMILES notation for [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid?
The canonical SMILES for [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid is NCCCCC(NC(=O)Cn1cnc(CCCc2ccccc2)n1)B(O)O.
What is the InChIKey of [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid?
The InChIKey is TUPMDARVFRYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN5O3/c20-12-5-4-10-16(19(26)27)22-18(25)13-24-14-21-17(23-24)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,14,16,26-27H,4-6,9-13,20H2,(H,22,25).
What are the key properties of [5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid?
[5-amino-1-[[2-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid has a molecular weight of 373.27 g/mol, XLogP of 0.08, 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-[3-(3-phenylpropyl)-1,2,4-triazol-1-yl]acetyl]amino]pentyl]boronic acid is sourced from PubChem (CID 21464914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).