(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid

C28H36FNO6S2 — CID 58360994

IUPAC(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H36FNO6S2/c1-6-8-22-26(37-16-15-23(31)36-28(3,4)5)24(27(32)33)25(19-9-7-10-20(29)17-19)30(22)38(34,35)21-13-11-18(2)12-14-21/h7,9-14,17,22,24-26H,6,8,15-16H2,1-5H3,(H,32,33)/t22-,24+,25+,26-/m1/s1
InChIKeyNXXLLLSDWKSHSG-HMNRDNJPSA-N
MW565.73 g/mol
LogP5.58
Rot. Bonds10

About (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid (PubChem CID 58360994) has the molecular formula C28H36FNO6S2 and a molecular weight of 565.73 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid
PubChem CID58360994
Molecular FormulaC28H36FNO6S2
Molecular Weight565.73 g/mol
Exact Mass565.20
IUPAC Name(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H36FNO6S2/c1-6-8-22-26(37-16-15-23(31)36-28(3,4)5)24(27(32)33)25(19-9-7-10-20(29)17-19)30(22)38(34,35)21-13-11-18(2)12-14-21/h7,9-14,17,22,24-26H,6,8,15-16H2,1-5H3,(H,32,33)/t22-,24+,25+,26-/m1/s1
InChIKeyNXXLLLSDWKSHSG-HMNRDNJPSA-N
XLogP5.58
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid (CID 58360994) is (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1[C@@H](SCCC(=O)OC(C)(C)C)[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)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid?
The InChIKey is NXXLLLSDWKSHSG-HMNRDNJPSA-N. The full InChI is InChI=1S/C28H36FNO6S2/c1-6-8-22-26(37-16-15-23(31)36-28(3,4)5)24(27(32)33)25(19-9-7-10-20(29)17-19)30(22)38(34,35)21-13-11-18(2)12-14-21/h7,9-14,17,22,24-26H,6,8,15-16H2,1-5H3,(H,32,33)/t22-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid has a molecular weight of 565.73 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).