2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H35NO4S — CID 139338850

IUPAC2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H35NO4S/c1-20-15-24(16-21(2)29(20)36-31(3,4)30(34)35)26-18-32(17-22-9-7-6-8-10-22)19-27(26)28(33)23-11-13-25(37-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,34,35)/t26-,27+/m1/s1
InChIKeyQGRMNOAIDVNXLO-SXOMAYOGSA-N
MW517.69 g/mol
LogP6.37
Rot. Bonds9

About 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139338850) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139338850
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H35NO4S/c1-20-15-24(16-21(2)29(20)36-31(3,4)30(34)35)26-18-32(17-22-9-7-6-8-10-22)19-27(26)28(33)23-11-13-25(37-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,34,35)/t26-,27+/m1/s1
InChIKeyQGRMNOAIDVNXLO-SXOMAYOGSA-N
XLogP6.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139338850) is 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is QGRMNOAIDVNXLO-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-20-15-24(16-21(2)29(20)36-31(3,4)30(34)35)26-18-32(17-22-9-7-6-8-10-22)19-27(26)28(33)23-11-13-25(37-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,34,35)/t26-,27+/m1/s1.
What are the key properties of 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 517.69 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).