2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

C32H35NO6S — CID 146605663

IUPAC2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(C)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H35NO6S/c1-19-7-11-24(12-8-19)38-31(37)33-17-26(27(18-33)28(34)22-9-13-25(40-6)14-10-22)23-15-20(2)29(21(3)16-23)39-32(4,5)30(35)36/h7-16,26-27H,17-18H2,1-6H3,(H,35,36)/t26-,27?/m0/s1
InChIKeyZLFMZFKGXFJEIF-QBHOUYDASA-N
MW561.70 g/mol
LogP6.67
Rot. Bonds8

About 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 146605663) has the molecular formula C32H35NO6S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID146605663
Molecular FormulaC32H35NO6S
Molecular Weight561.70 g/mol
Exact Mass561.22
IUPAC Name2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(C)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H35NO6S/c1-19-7-11-24(12-8-19)38-31(37)33-17-26(27(18-33)28(34)22-9-13-25(40-6)14-10-22)23-15-20(2)29(21(3)16-23)39-32(4,5)30(35)36/h7-16,26-27H,17-18H2,1-6H3,(H,35,36)/t26-,27?/m0/s1
InChIKeyZLFMZFKGXFJEIF-QBHOUYDASA-N
XLogP6.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339021
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439932
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339192
2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146605919
(4-bromophenyl) (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 146605918
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
2-[2,6-dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
CID 159779236

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 146605663) is 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(C)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZLFMZFKGXFJEIF-QBHOUYDASA-N. The full InChI is InChI=1S/C32H35NO6S/c1-19-7-11-24(12-8-19)38-31(37)33-17-26(27(18-33)28(34)22-9-13-25(40-6)14-10-22)23-15-20(2)29(21(3)16-23)39-32(4,5)30(35)36/h7-16,26-27H,17-18H2,1-6H3,(H,35,36)/t26-,27?/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 561.70 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).