[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C15H23BN6O3 — CID 170795359

IUPAC[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C15H23BN6O3/c17-13(8-4-5-9-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23)
InChIKeyWCLVFDHPYRPOBD-UHFFFAOYSA-N
MW346.20 g/mol
LogP-0.37
Rot. Bonds10

About [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795359) has the molecular formula C15H23BN6O3 and a molecular weight of 346.20 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795359
Molecular FormulaC15H23BN6O3
Molecular Weight346.20 g/mol
Exact Mass346.19
IUPAC Name[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C15H23BN6O3/c17-13(8-4-5-9-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23)
InChIKeyWCLVFDHPYRPOBD-UHFFFAOYSA-N
XLogP-0.37
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 5-0.37
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'}

Analyze [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid 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-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795359) is [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccccc1.
What is the InChIKey of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is WCLVFDHPYRPOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN6O3/c17-13(8-4-5-9-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23).
What are the key properties of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 346.20 g/mol, XLogP of -0.37, 10 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-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).