[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid

C16H25BN6O3 — CID 170795365

IUPAC[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C16H25BN6O3/c18-14(8-4-5-10-17(25)26)16-20-21-22-23(16)12-15(24)19-11-9-13-6-2-1-3-7-13/h1-3,6-7,14,25-26H,4-5,8-12,18H2,(H,19,24)
InChIKeyNQWXYTZMNLLOLL-UHFFFAOYSA-N
MW360.23 g/mol
LogP-0.33
Rot. Bonds11

About [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795365) has the molecular formula C16H25BN6O3 and a molecular weight of 360.23 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795365
Molecular FormulaC16H25BN6O3
Molecular Weight360.23 g/mol
Exact Mass360.21
IUPAC Name[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C16H25BN6O3/c18-14(8-4-5-10-17(25)26)16-20-21-22-23(16)12-15(24)19-11-9-13-6-2-1-3-7-13/h1-3,6-7,14,25-26H,4-5,8-12,18H2,(H,19,24)
InChIKeyNQWXYTZMNLLOLL-UHFFFAOYSA-N
XLogP-0.33
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 5-0.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795365) is [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is NQWXYTZMNLLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN6O3/c18-14(8-4-5-10-17(25)26)16-20-21-22-23(16)12-15(24)19-11-9-13-6-2-1-3-7-13/h1-3,6-7,14,25-26H,4-5,8-12,18H2,(H,19,24).
What are the key properties of [5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 360.23 g/mol, XLogP of -0.33, 11 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-(2-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).