[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid

C25H26BClN2O4 — CID 75307452

IUPAC[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)CC(NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)cc1
InChIInChI=1S/C25H26BClN2O4/c1-17-10-12-18(13-11-17)14-23(26(32)33)29-24(30)16-22(20-8-5-9-21(27)15-20)28-25(31)19-6-3-2-4-7-19/h2-13,15,22-23,32-33H,14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyPUHVDVFOHWSYOT-UHFFFAOYSA-N
MW464.76 g/mol
LogP3.25
Rot. Bonds9

About [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid

[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 75307452) has the molecular formula C25H26BClN2O4 and a molecular weight of 464.76 g/mol. Its IUPAC name is [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
PubChem CID75307452
Molecular FormulaC25H26BClN2O4
Molecular Weight464.76 g/mol
Exact Mass464.17
IUPAC Name[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)CC(NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)cc1
InChIInChI=1S/C25H26BClN2O4/c1-17-10-12-18(13-11-17)14-23(26(32)33)29-24(30)16-22(20-8-5-9-21(27)15-20)28-25(31)19-6-3-2-4-7-19/h2-13,15,22-23,32-33H,14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyPUHVDVFOHWSYOT-UHFFFAOYSA-N
XLogP3.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.76
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid (CID 75307452) is [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(CC(NC(=O)CC(NC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)cc1.
What is the InChIKey of [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is PUHVDVFOHWSYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BClN2O4/c1-17-10-12-18(13-11-17)14-23(26(32)33)29-24(30)16-22(20-8-5-9-21(27)15-20)28-25(31)19-6-3-2-4-7-19/h2-13,15,22-23,32-33H,14,16H2,1H3,(H,28,31)(H,29,30).
What are the key properties of [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid?
[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 464.76 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 75307452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).