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

C16H25BN6O3 — CID 174218319

IUPAC[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCC(NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccccc1
InChIInChI=1S/C16H25BN6O3/c1-12(13-7-3-2-4-8-13)19-15(24)11-23-16(20-21-22-23)14(18)9-5-6-10-17(25)26/h2-4,7-8,12,14,25-26H,5-6,9-11,18H2,1H3,(H,19,24)
InChIKeySCPCLZIDLGHHCN-UHFFFAOYSA-N
MW360.23 g/mol
LogP0.19
Rot. Bonds10

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

[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 174218319) 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-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID174218319
Molecular FormulaC16H25BN6O3
Molecular Weight360.23 g/mol
Exact Mass360.21
IUPAC Name[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCC(NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccccc1
InChIInChI=1S/C16H25BN6O3/c1-12(13-7-3-2-4-8-13)19-15(24)11-23-16(20-21-22-23)14(18)9-5-6-10-17(25)26/h2-4,7-8,12,14,25-26H,5-6,9-11,18H2,1H3,(H,19,24)
InChIKeySCPCLZIDLGHHCN-UHFFFAOYSA-N
XLogP0.19
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 50.19
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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Related Compounds

[5-amino-5-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795363
[5-amino-5-[1-[(1R)-1-phenylethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795389
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
[5-amino-5-[1-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795414
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 174218312
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
N-(1-phenylethyl)-2-pyrrol-1-ylacetamide
CID 20880526
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 174218319) is [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is CC(NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccccc1.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is SCPCLZIDLGHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN6O3/c1-12(13-7-3-2-4-8-13)19-15(24)11-23-16(20-21-22-23)14(18)9-5-6-10-17(25)26/h2-4,7-8,12,14,25-26H,5-6,9-11,18H2,1H3,(H,19,24).
What are the key properties of [5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 360.23 g/mol, XLogP of 0.19, 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-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 174218319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).