(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C29H32FNO4S2 — CID 58361032

IUPAC(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32FNO4S2/c1-4-5-9-25-28(36-23-14-10-19(2)11-15-23)26(29(32)33)27(21-7-6-8-22(30)18-21)31(25)37(34,35)24-16-12-20(3)13-17-24/h6-8,10-18,25-28H,4-5,9H2,1-3H3,(H,32,33)/t25-,26+,27+,28-/m1/s1
InChIKeyCTKNXMNLJVZBMC-WXIAYYLYSA-N
MW541.71 g/mol
LogP6.61
Rot. Bonds9

About (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 58361032) has the molecular formula C29H32FNO4S2 and a molecular weight of 541.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID58361032
Molecular FormulaC29H32FNO4S2
Molecular Weight541.71 g/mol
Exact Mass541.18
IUPAC Name(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32FNO4S2/c1-4-5-9-25-28(36-23-14-10-19(2)11-15-23)26(29(32)33)27(21-7-6-8-22(30)18-21)31(25)37(34,35)24-16-12-20(3)13-17-24/h6-8,10-18,25-28H,4-5,9H2,1-3H3,(H,32,33)/t25-,26+,27+,28-/m1/s1
InChIKeyCTKNXMNLJVZBMC-WXIAYYLYSA-N
XLogP6.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 58361032) is (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is CTKNXMNLJVZBMC-WXIAYYLYSA-N. The full InChI is InChI=1S/C29H32FNO4S2/c1-4-5-9-25-28(36-23-14-10-19(2)11-15-23)26(29(32)33)27(21-7-6-8-22(30)18-21)31(25)37(34,35)24-16-12-20(3)13-17-24/h6-8,10-18,25-28H,4-5,9H2,1-3H3,(H,32,33)/t25-,26+,27+,28-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 541.71 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58361032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).