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

C32H34FNO6S — CID 139338953

IUPAC2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34FNO6S/c1-19-14-21(15-20(2)29(19)40-32(3,4)30(36)37)16-23-17-34(31(38)39-25-10-8-24(33)9-11-25)18-27(23)28(35)22-6-12-26(41-5)13-7-22/h6-15,23,27H,16-18H2,1-5H3,(H,36,37)/t23-,27-/m1/s1
InChIKeyMQRIAAHDZDZREN-YIXXDRMTSA-N
MW579.69 g/mol
LogP6.58
Rot. Bonds9

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

2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139338953) has the molecular formula C32H34FNO6S and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139338953
Molecular FormulaC32H34FNO6S
Molecular Weight579.69 g/mol
Exact Mass579.21
IUPAC Name2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34FNO6S/c1-19-14-21(15-20(2)29(19)40-32(3,4)30(36)37)16-23-17-34(31(38)39-25-10-8-24(33)9-11-25)18-27(23)28(35)22-6-12-26(41-5)13-7-22/h6-15,23,27H,16-18H2,1-5H3,(H,36,37)/t23-,27-/m1/s1
InChIKeyMQRIAAHDZDZREN-YIXXDRMTSA-N
XLogP6.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139338953) is 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is MQRIAAHDZDZREN-YIXXDRMTSA-N. The full InChI is InChI=1S/C32H34FNO6S/c1-19-14-21(15-20(2)29(19)40-32(3,4)30(36)37)16-23-17-34(31(38)39-25-10-8-24(33)9-11-25)18-27(23)28(35)22-6-12-26(41-5)13-7-22/h6-15,23,27H,16-18H2,1-5H3,(H,36,37)/t23-,27-/m1/s1.
What are the key properties of 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 579.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).