[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C16H25BN6O4 — CID 170795378

IUPAC[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCOc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCB(O)O)cc1
InChIInChI=1S/C16H25BN6O4/c1-27-13-7-5-12(6-8-13)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24)
InChIKeyJUGFEXPRMCYYTN-UHFFFAOYSA-N
MW376.23 g/mol
LogP-0.36
Rot. Bonds11

About [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795378) has the molecular formula C16H25BN6O4 and a molecular weight of 376.23 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795378
Molecular FormulaC16H25BN6O4
Molecular Weight376.23 g/mol
Exact Mass376.20
IUPAC Name[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCOc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCB(O)O)cc1
InChIInChI=1S/C16H25BN6O4/c1-27-13-7-5-12(6-8-13)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24)
InChIKeyJUGFEXPRMCYYTN-UHFFFAOYSA-N
XLogP-0.36
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795378) is [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is COc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCB(O)O)cc1.
What is the InChIKey of [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is JUGFEXPRMCYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN6O4/c1-27-13-7-5-12(6-8-13)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24).
What are the key properties of [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 376.23 g/mol, XLogP of -0.36, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).