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

C31H32ClNO6S — CID 145439932

IUPAC2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3cccc(Cl)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H32ClNO6S/c1-18-13-21(14-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-8-6-7-22(32)15-23)17-26(25)27(34)20-9-11-24(40-5)12-10-20/h6-15,25-26H,16-17H2,1-5H3,(H,35,36)/t25-,26?/m1/s1
InChIKeyPRWANHLESBRHLU-DCWQJPKNSA-N
MW582.12 g/mol
LogP7.02
Rot. Bonds8

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

2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 145439932) has the molecular formula C31H32ClNO6S and a molecular weight of 582.12 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID145439932
Molecular FormulaC31H32ClNO6S
Molecular Weight582.12 g/mol
Exact Mass581.16
IUPAC Name2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3cccc(Cl)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H32ClNO6S/c1-18-13-21(14-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-8-6-7-22(32)15-23)17-26(25)27(34)20-9-11-24(40-5)12-10-20/h6-15,25-26H,16-17H2,1-5H3,(H,35,36)/t25-,26?/m1/s1
InChIKeyPRWANHLESBRHLU-DCWQJPKNSA-N
XLogP7.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.12
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 145439932) is 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CN(C(=O)Oc3cccc(Cl)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is PRWANHLESBRHLU-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H32ClNO6S/c1-18-13-21(14-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-8-6-7-22(32)15-23)17-26(25)27(34)20-9-11-24(40-5)12-10-20/h6-15,25-26H,16-17H2,1-5H3,(H,35,36)/t25-,26?/m1/s1.
What are the key properties of 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 582.12 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 145439932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).