[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid

C17H27BN6O3 — CID 170795381

IUPAC[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H27BN6O3/c19-15(8-4-5-11-18(26)27)17-21-22-23-24(17)13-10-16(25)20-12-9-14-6-2-1-3-7-14/h1-3,6-7,15,26-27H,4-5,8-13,19H2,(H,20,25)
InChIKeyGGCDGFSYAFNQMN-UHFFFAOYSA-N
MW374.25 g/mol
LogP0.06
Rot. Bonds12

About [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795381) has the molecular formula C17H27BN6O3 and a molecular weight of 374.25 g/mol. Its IUPAC name is [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795381
Molecular FormulaC17H27BN6O3
Molecular Weight374.25 g/mol
Exact Mass374.22
IUPAC Name[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H27BN6O3/c19-15(8-4-5-11-18(26)27)17-21-22-23-24(17)13-10-16(25)20-12-9-14-6-2-1-3-7-14/h1-3,6-7,15,26-27H,4-5,8-13,19H2,(H,20,25)
InChIKeyGGCDGFSYAFNQMN-UHFFFAOYSA-N
XLogP0.06
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 50.06
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-[3-oxo-3-(2-phenylethylamino)propyl]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-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795381) is [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CCC(=O)NCCc1ccccc1.
What is the InChIKey of [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is GGCDGFSYAFNQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN6O3/c19-15(8-4-5-11-18(26)27)17-21-22-23-24(17)13-10-16(25)20-12-9-14-6-2-1-3-7-14/h1-3,6-7,15,26-27H,4-5,8-13,19H2,(H,20,25).
What are the key properties of [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 374.25 g/mol, XLogP of 0.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[3-oxo-3-(2-phenylethylamino)propyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).