5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one

C34H36N2O5S — CID 70070457

IUPAC5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one
SMILESCn1cnc(S(=O)(=O)Cc2cccc(C(C3=C(O)C(Cc4ccccc4)(Cc4ccccc4)OC3=O)C(C)(C)C)c2)c1
InChIInChI=1S/C34H36N2O5S/c1-33(2,3)30(27-17-11-16-26(18-27)22-42(39,40)28-21-36(4)23-35-28)29-31(37)34(41-32(29)38,19-24-12-7-5-8-13-24)20-25-14-9-6-10-15-25/h5-18,21,23,30,37H,19-20,22H2,1-4H3
InChIKeyWGDJEFSIRHWVCK-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.12
Rot. Bonds9

About 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one

5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one (PubChem CID 70070457) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one.

Molecular Properties

Compound Name5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one
PubChem CID70070457
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC Name5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one
SMILESCn1cnc(S(=O)(=O)Cc2cccc(C(C3=C(O)C(Cc4ccccc4)(Cc4ccccc4)OC3=O)C(C)(C)C)c2)c1
InChIInChI=1S/C34H36N2O5S/c1-33(2,3)30(27-17-11-16-26(18-27)22-42(39,40)28-21-36(4)23-35-28)29-31(37)34(41-32(29)38,19-24-12-7-5-8-13-24)20-25-14-9-6-10-15-25/h5-18,21,23,30,37H,19-20,22H2,1-4H3
InChIKeyWGDJEFSIRHWVCK-UHFFFAOYSA-N
XLogP6.12
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one?
The IUPAC name of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one (CID 70070457) is 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one.
What is the SMILES notation for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one?
The canonical SMILES for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one is Cn1cnc(S(=O)(=O)Cc2cccc(C(C3=C(O)C(Cc4ccccc4)(Cc4ccccc4)OC3=O)C(C)(C)C)c2)c1.
What is the InChIKey of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one?
The InChIKey is WGDJEFSIRHWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-33(2,3)30(27-17-11-16-26(18-27)22-42(39,40)28-21-36(4)23-35-28)29-31(37)34(41-32(29)38,19-24-12-7-5-8-13-24)20-25-14-9-6-10-15-25/h5-18,21,23,30,37H,19-20,22H2,1-4H3.
What are the key properties of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one?
5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one has a molecular weight of 584.74 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one is sourced from PubChem (CID 70070457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).