[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide

C32H38B2Br2N4O6 — CID 162195154

IUPAC[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide
SMILESCC(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.[Br-].[Br-]
InChIInChI=1S/C32H36B2N4O6.2BrH/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)20-26-10-4-6-13-30(26)34(43)44)24-11-7-16-37(18-24)19-25-9-3-5-12-29(25)33(41)42;;/h3-7,9-13,16-18,21-23,41-44H,8,14-15,19-20H2,1-2H3;2*1H
InChIKeyRKIBQWIUAZGJLE-UHFFFAOYSA-N
MW756.11 g/mol
LogP-6.72
Rot. Bonds13

About [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide

[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide (PubChem CID 162195154) has the molecular formula C32H38B2Br2N4O6 and a molecular weight of 756.11 g/mol. Its IUPAC name is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide.

Molecular Properties

Compound Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide
PubChem CID162195154
Molecular FormulaC32H38B2Br2N4O6
Molecular Weight756.11 g/mol
Exact Mass754.13
IUPAC Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide
SMILESCC(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.[Br-].[Br-]
InChIInChI=1S/C32H36B2N4O6.2BrH/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)20-26-10-4-6-13-30(26)34(43)44)24-11-7-16-37(18-24)19-25-9-3-5-12-29(25)33(41)42;;/h3-7,9-13,16-18,21-23,41-44H,8,14-15,19-20H2,1-2H3;2*1H
InChIKeyRKIBQWIUAZGJLE-UHFFFAOYSA-N
XLogP-6.72
TPSA146.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.11
LogP ≤ 5-6.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzamidomethyl)phenyl]boronic acid
CID 10244067
N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
CID 56801502
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
CID 111117528
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
N-butyl-4-phenylbenzamide
CID 3637649
4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
4-fluoro-2-hydroxy-N-[3-(2-methylpropanoylamino)propyl]benzamide
CID 86814360
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109051080

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide (CID 162195154) is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide.
What is the SMILES notation for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The canonical SMILES for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide is CC(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.[Br-].[Br-].
What is the InChIKey of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The InChIKey is RKIBQWIUAZGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36B2N4O6.2BrH/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)20-26-10-4-6-13-30(26)34(43)44)24-11-7-16-37(18-24)19-25-9-3-5-12-29(25)33(41)42;;/h3-7,9-13,16-18,21-23,41-44H,8,14-15,19-20H2,1-2H3;2*1H.
What are the key properties of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide has a molecular weight of 756.11 g/mol, XLogP of -6.72, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylpropanoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide is sourced from PubChem (CID 162195154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).