[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

C11H20BClN6O3 — CID 171057942

IUPAC[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCB(O)O.Cl
InChIInChI=1S/C11H19BN6O3.ClH/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H
InChIKeyRGZFCFURLUEMCM-UHFFFAOYSA-N
MW330.59 g/mol
LogP-1.51
Rot. Bonds9

About [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (PubChem CID 171057942) has the molecular formula C11H20BClN6O3 and a molecular weight of 330.59 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
PubChem CID171057942
Molecular FormulaC11H20BClN6O3
Molecular Weight330.59 g/mol
Exact Mass330.14
IUPAC Name[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCB(O)O.Cl
InChIInChI=1S/C11H19BN6O3.ClH/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H
InChIKeyRGZFCFURLUEMCM-UHFFFAOYSA-N
XLogP-1.51
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (CID 171057942) is [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is C#CCNC(=O)Cn1nnnc1C(N)CCCCB(O)O.Cl.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The InChIKey is RGZFCFURLUEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN6O3.ClH/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H.
What are the key properties of [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
[5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride has a molecular weight of 330.59 g/mol, XLogP of -1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 171057942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).