[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid

C21H27BClN7O3 — CID 170795447

IUPAC[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
SMILESO=C(Cn1nnnc1C(CCCCB(O)O)NCc1ccncc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H27BClN7O3/c23-18-6-4-16(5-7-18)14-26-20(31)15-30-21(27-28-29-30)19(3-1-2-10-22(32)33)25-13-17-8-11-24-12-9-17/h4-9,11-12,19,25,32-33H,1-3,10,13-15H2,(H,26,31)
InChIKeyYSPGRZPYKLFZDK-UHFFFAOYSA-N
MW471.76 g/mol
LogP1.51
Rot. Bonds13

About [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid

[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid (PubChem CID 170795447) has the molecular formula C21H27BClN7O3 and a molecular weight of 471.76 g/mol. Its IUPAC name is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid.

Molecular Properties

Compound Name[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
PubChem CID170795447
Molecular FormulaC21H27BClN7O3
Molecular Weight471.76 g/mol
Exact Mass471.20
IUPAC Name[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
SMILESO=C(Cn1nnnc1C(CCCCB(O)O)NCc1ccncc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H27BClN7O3/c23-18-6-4-16(5-7-18)14-26-20(31)15-30-21(27-28-29-30)19(3-1-2-10-22(32)33)25-13-17-8-11-24-12-9-17/h4-9,11-12,19,25,32-33H,1-3,10,13-15H2,(H,26,31)
InChIKeyYSPGRZPYKLFZDK-UHFFFAOYSA-N
XLogP1.51
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.76
LogP ≤ 51.51
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'}

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Related Compounds

[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
N-[(4-chlorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 171058050
N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 171058007
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
N-[(4-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47358220
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282409
[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282460
N-[(4-chlorophenyl)methyl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 17444690

Frequently Asked Questions

What is the IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid (CID 170795447) is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid.
What is the SMILES notation for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The canonical SMILES for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid is O=C(Cn1nnnc1C(CCCCB(O)O)NCc1ccncc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The InChIKey is YSPGRZPYKLFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BClN7O3/c23-18-6-4-16(5-7-18)14-26-20(31)15-30-21(27-28-29-30)19(3-1-2-10-22(32)33)25-13-17-8-11-24-12-9-17/h4-9,11-12,19,25,32-33H,1-3,10,13-15H2,(H,26,31).
What are the key properties of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid has a molecular weight of 471.76 g/mol, XLogP of 1.51, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid is sourced from PubChem (CID 170795447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).