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

C31H33NO5S — CID 139339441

IUPAC2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H33NO5S/c1-19-15-23(16-20(2)28(19)37-31(3,4)30(35)36)25-17-32(29(34)22-9-7-6-8-10-22)18-26(25)27(33)21-11-13-24(38-5)14-12-21/h6-16,25-26H,17-18H2,1-5H3,(H,35,36)/t25-,26+/m0/s1
InChIKeyIIPZSBLSNLQEAO-IZZNHLLZSA-N
MW531.67 g/mol
LogP6.01
Rot. Bonds8

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

2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339441) has the molecular formula C31H33NO5S and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139339441
Molecular FormulaC31H33NO5S
Molecular Weight531.67 g/mol
Exact Mass531.21
IUPAC Name2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H33NO5S/c1-19-15-23(16-20(2)28(19)37-31(3,4)30(35)36)25-17-32(29(34)22-9-7-6-8-10-22)18-26(25)27(33)21-11-13-24(38-5)14-12-21/h6-16,25-26H,17-18H2,1-5H3,(H,35,36)/t25-,26+/m0/s1
InChIKeyIIPZSBLSNLQEAO-IZZNHLLZSA-N
XLogP6.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339441) is 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IIPZSBLSNLQEAO-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H33NO5S/c1-19-15-23(16-20(2)28(19)37-31(3,4)30(35)36)25-17-32(29(34)22-9-7-6-8-10-22)18-26(25)27(33)21-11-13-24(38-5)14-12-21/h6-16,25-26H,17-18H2,1-5H3,(H,35,36)/t25-,26+/m0/s1.
What are the key properties of 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 531.67 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).