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

C31H37NO4S2 — CID 16656333

IUPAC(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37NO4S2/c1-5-6-7-8-27-30(37-25-17-11-22(3)12-18-25)28(31(33)34)29(24-15-9-21(2)10-16-24)32(27)38(35,36)26-19-13-23(4)14-20-26/h9-20,27-30H,5-8H2,1-4H3,(H,33,34)/t27-,28+,29+,30-/m1/s1
InChIKeyWCIGADNLDHTJAE-IBHPWDLASA-N
MW551.77 g/mol
LogP7.17
Rot. Bonds10

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

(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid (PubChem CID 16656333) has the molecular formula C31H37NO4S2 and a molecular weight of 551.77 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
PubChem CID16656333
Molecular FormulaC31H37NO4S2
Molecular Weight551.77 g/mol
Exact Mass551.22
IUPAC Name(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37NO4S2/c1-5-6-7-8-27-30(37-25-17-11-22(3)12-18-25)28(31(33)34)29(24-15-9-21(2)10-16-24)32(27)38(35,36)26-19-13-23(4)14-20-26/h9-20,27-30H,5-8H2,1-4H3,(H,33,34)/t27-,28+,29+,30-/m1/s1
InChIKeyWCIGADNLDHTJAE-IBHPWDLASA-N
XLogP7.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 155529933
(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
CID 16656376
(2R,3R,4S,5R)-5-methyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 16656255
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815
(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58360879
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
CID 23244311
CID 11296962
CID 11296962
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 101112181
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid (CID 16656333) is (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid is CCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is WCIGADNLDHTJAE-IBHPWDLASA-N. The full InChI is InChI=1S/C31H37NO4S2/c1-5-6-7-8-27-30(37-25-17-11-22(3)12-18-25)28(31(33)34)29(24-15-9-21(2)10-16-24)32(27)38(35,36)26-19-13-23(4)14-20-26/h9-20,27-30H,5-8H2,1-4H3,(H,33,34)/t27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 551.77 g/mol, XLogP of 7.17, 10 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-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16656333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).