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

C32H41NO6S — CID 153013703

IUPAC2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)OC3CCCC3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H41NO6S/c1-20-16-22(17-21(2)29(20)39-32(3,4)30(35)36)10-11-24-18-33(31(37)38-25-8-6-7-9-25)19-27(24)28(34)23-12-14-26(40-5)15-13-23/h12-17,24-25,27H,6-11,18-19H2,1-5H3,(H,35,36)/t24-,27?/m0/s1
InChIKeyVAOAHQWGZJQIOK-BXXZMZEQSA-N
MW567.75 g/mol
LogP6.71
Rot. Bonds10

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

2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 153013703) has the molecular formula C32H41NO6S and a molecular weight of 567.75 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID153013703
Molecular FormulaC32H41NO6S
Molecular Weight567.75 g/mol
Exact Mass567.27
IUPAC Name2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(C(=O)OC3CCCC3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H41NO6S/c1-20-16-22(17-21(2)29(20)39-32(3,4)30(35)36)10-11-24-18-33(31(37)38-25-8-6-7-9-25)19-27(24)28(34)23-12-14-26(40-5)15-13-23/h12-17,24-25,27H,6-11,18-19H2,1-5H3,(H,35,36)/t24-,27?/m0/s1
InChIKeyVAOAHQWGZJQIOK-BXXZMZEQSA-N
XLogP6.71
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 153013703) is 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CN(C(=O)OC3CCCC3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is VAOAHQWGZJQIOK-BXXZMZEQSA-N. The full InChI is InChI=1S/C32H41NO6S/c1-20-16-22(17-21(2)29(20)39-32(3,4)30(35)36)10-11-24-18-33(31(37)38-25-8-6-7-9-25)19-27(24)28(34)23-12-14-26(40-5)15-13-23/h12-17,24-25,27H,6-11,18-19H2,1-5H3,(H,35,36)/t24-,27?/m0/s1.
What are the key properties of 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 567.75 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 153013703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).