(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C34H39NO6S — CID 145439894

IUPAC(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C2CN(C(=O)Oc3ccc(C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H39NO6S/c1-8-39-32(37)34(5,6)41-31-22(3)17-25(18-23(31)4)28-19-35(33(38)40-26-13-9-21(2)10-14-26)20-29(28)30(36)24-11-15-27(42-7)16-12-24/h9-18,28-29H,8,19-20H2,1-7H3
InChIKeyWUZCWBLHUURLAF-UHFFFAOYSA-N
MW589.75 g/mol
LogP7.15
Rot. Bonds9

About (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 145439894) has the molecular formula C34H39NO6S and a molecular weight of 589.75 g/mol. Its IUPAC name is (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID145439894
Molecular FormulaC34H39NO6S
Molecular Weight589.75 g/mol
Exact Mass589.25
IUPAC Name(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C2CN(C(=O)Oc3ccc(C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H39NO6S/c1-8-39-32(37)34(5,6)41-31-22(3)17-25(18-23(31)4)28-19-35(33(38)40-26-13-9-21(2)10-14-26)20-29(28)30(36)24-11-15-27(42-7)16-12-24/h9-18,28-29H,8,19-20H2,1-7H3
InChIKeyWUZCWBLHUURLAF-UHFFFAOYSA-N
XLogP7.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 138649226
2-[4-[[(3R,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338952
2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338953
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[4-[(3R,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338977
2-[4-[2-[(3R,4R)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338984
2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338985
2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139338991
2-[4-[[1-(4-Fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339039
2-[4-[1-(4-Fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339040
2-[2-Fluoro-4-[[4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139339045
2-[3-fluoro-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139339059

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 145439894) is (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc(C2CN(C(=O)Oc3ccc(C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is WUZCWBLHUURLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO6S/c1-8-39-32(37)34(5,6)41-31-22(3)17-25(18-23(31)4)28-19-35(33(38)40-26-13-9-21(2)10-14-26)20-29(28)30(36)24-11-15-27(42-7)16-12-24/h9-18,28-29H,8,19-20H2,1-7H3.
What are the key properties of (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 589.75 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145439894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).