[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid

C17H27BN6O3 — CID 170795427

IUPAC[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESNC(CCCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H27BN6O3/c19-15(9-5-2-6-11-18(26)27)17-21-22-23-24(17)13-16(25)20-12-10-14-7-3-1-4-8-14/h1,3-4,7-8,15,26-27H,2,5-6,9-13,19H2,(H,20,25)
InChIKeyMKGDCIXKGHMDQA-UHFFFAOYSA-N
MW374.25 g/mol
LogP0.06
Rot. Bonds12

About [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid

[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid (PubChem CID 170795427) has the molecular formula C17H27BN6O3 and a molecular weight of 374.25 g/mol. Its IUPAC name is [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid.

Molecular Properties

Compound Name[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
PubChem CID170795427
Molecular FormulaC17H27BN6O3
Molecular Weight374.25 g/mol
Exact Mass374.22
IUPAC Name[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESNC(CCCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H27BN6O3/c19-15(9-5-2-6-11-18(26)27)17-21-22-23-24(17)13-16(25)20-12-10-14-7-3-1-4-8-14/h1,3-4,7-8,15,26-27H,2,5-6,9-13,19H2,(H,20,25)
InChIKeyMKGDCIXKGHMDQA-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 [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid with MolForge

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Related Compounds

(R)-2-amino-N-(1-(1-(2-cyanoethyl)-1H-tetrazol-5-yl)-4,4-difluoro-4-phenylbutyl)-2-methylpropanamide
CID 44560945
2-amino-N-{(R)-1-[1-(2-butylcarbamoyl-ethyl)-1H-tetrazol-5-yl]-3-phenyl-propyl}-2-methyl-propionamide
CID 44434016
2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
CID 23723578
[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155532867
US11845767, Example 253
CID 155738249
US11845767, Example 307
CID 170795406
US11845767, Example 315
CID 170795414
US11845767, Example 318
CID 170795417
US11845767, Example 319
CID 170795418
US11845767, Example 329
CID 170795428
US11845767, Example 330
CID 170795429
US11845767, Example 331
CID 170795430

Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The IUPAC name of [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid (CID 170795427) is [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid.
What is the SMILES notation for [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The canonical SMILES for [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid is NC(CCCCCB(O)O)c1nnnn1CC(=O)NCCc1ccccc1.
What is the InChIKey of [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The InChIKey is MKGDCIXKGHMDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN6O3/c19-15(9-5-2-6-11-18(26)27)17-21-22-23-24(17)13-16(25)20-12-10-14-7-3-1-4-8-14/h1,3-4,7-8,15,26-27H,2,5-6,9-13,19H2,(H,20,25).
What are the key properties of [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
[6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]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 [6-amino-6-[1-[2-oxo-2-(2-phenylethylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid is sourced from PubChem (CID 170795427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).