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

C28H30FNO4S2 — CID 58360978

IUPAC(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCC[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/C28H30FNO4S2/c1-4-6-24-27(35-22-13-9-18(2)10-14-22)25(28(31)32)26(20-7-5-8-21(29)17-20)30(24)36(33,34)23-15-11-19(3)12-16-23/h5,7-17,24-27H,4,6H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m1/s1
InChIKeyPFTXRUYCXSBKEK-LGTXBLIGSA-N
MW527.68 g/mol
LogP6.22
Rot. Bonds8

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

(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (PubChem CID 58360978) has the molecular formula C28H30FNO4S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
PubChem CID58360978
Molecular FormulaC28H30FNO4S2
Molecular Weight527.68 g/mol
Exact Mass527.16
IUPAC Name(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCC[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/C28H30FNO4S2/c1-4-6-24-27(35-22-13-9-18(2)10-14-22)25(28(31)32)26(20-7-5-8-21(29)17-20)30(24)36(33,34)23-15-11-19(3)12-16-23/h5,7-17,24-27H,4,6H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m1/s1
InChIKeyPFTXRUYCXSBKEK-LGTXBLIGSA-N
XLogP6.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 56.22
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)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (CID 58360978) is (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is CCC[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)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The InChIKey is PFTXRUYCXSBKEK-LGTXBLIGSA-N. The full InChI is InChI=1S/C28H30FNO4S2/c1-4-6-24-27(35-22-13-9-18(2)10-14-22)25(28(31)32)26(20-7-5-8-21(29)17-20)30(24)36(33,34)23-15-11-19(3)12-16-23/h5,7-17,24-27H,4,6H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid has a molecular weight of 527.68 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).