5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione

C33H34N2O5S — CID 54414458

IUPAC5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione
SMILESCC(C)(C)C(c1cccc(CS(=O)(=O)c2ncc[nH]2)c1)C1C(=O)OC(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C33H34N2O5S/c1-32(2,3)28(26-16-10-15-25(19-26)22-41(38,39)31-34-17-18-35-31)27-29(36)33(40-30(27)37,20-23-11-6-4-7-12-23)21-24-13-8-5-9-14-24/h4-19,27-28H,20-22H2,1-3H3,(H,34,35)
InChIKeyVWKOOFZFOIOEDK-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.48
Rot. Bonds9

About 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione

5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione (PubChem CID 54414458) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione.

Molecular Properties

Compound Name5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione
PubChem CID54414458
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Name5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione
SMILESCC(C)(C)C(c1cccc(CS(=O)(=O)c2ncc[nH]2)c1)C1C(=O)OC(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C33H34N2O5S/c1-32(2,3)28(26-16-10-15-25(19-26)22-41(38,39)31-34-17-18-35-31)27-29(36)33(40-30(27)37,20-23-11-6-4-7-12-23)21-24-13-8-5-9-14-24/h4-19,27-28H,20-22H2,1-3H3,(H,34,35)
InChIKeyVWKOOFZFOIOEDK-UHFFFAOYSA-N
XLogP5.48
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione?
The IUPAC name of 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione (CID 54414458) is 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione.
What is the SMILES notation for 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione?
The canonical SMILES for 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione is CC(C)(C)C(c1cccc(CS(=O)(=O)c2ncc[nH]2)c1)C1C(=O)OC(Cc2ccccc2)(Cc2ccccc2)C1=O.
What is the InChIKey of 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione?
The InChIKey is VWKOOFZFOIOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-32(2,3)28(26-16-10-15-25(19-26)22-41(38,39)31-34-17-18-35-31)27-29(36)33(40-30(27)37,20-23-11-6-4-7-12-23)21-24-13-8-5-9-14-24/h4-19,27-28H,20-22H2,1-3H3,(H,34,35).
What are the key properties of 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione?
5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione has a molecular weight of 570.71 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione is sourced from PubChem (CID 54414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).