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

C31H35Cl2NO4S2 — CID 58360890

IUPAC(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35Cl2NO4S2/c1-4-5-6-7-8-27-30(39-23-14-9-20(2)10-15-23)28(31(35)36)29(22-13-18-25(32)26(33)19-22)34(27)40(37,38)24-16-11-21(3)12-17-24/h9-19,27-30H,4-8H2,1-3H3,(H,35,36)/t27-,28+,29+,30-/m1/s1
InChIKeyLLJPRRXHVWLBIQ-IBHPWDLASA-N
MW620.66 g/mol
LogP8.56
Rot. Bonds11

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

(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 58360890) has the molecular formula C31H35Cl2NO4S2 and a molecular weight of 620.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID58360890
Molecular FormulaC31H35Cl2NO4S2
Molecular Weight620.66 g/mol
Exact Mass619.14
IUPAC Name(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35Cl2NO4S2/c1-4-5-6-7-8-27-30(39-23-14-9-20(2)10-15-23)28(31(35)36)29(22-13-18-25(32)26(33)19-22)34(27)40(37,38)24-16-11-21(3)12-17-24/h9-19,27-30H,4-8H2,1-3H3,(H,35,36)/t27-,28+,29+,30-/m1/s1
InChIKeyLLJPRRXHVWLBIQ-IBHPWDLASA-N
XLogP8.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 58.56
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 58360890) is (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCCCCC[C@@H]1[C@@H](Sc2ccc(C)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is LLJPRRXHVWLBIQ-IBHPWDLASA-N. The full InChI is InChI=1S/C31H35Cl2NO4S2/c1-4-5-6-7-8-27-30(39-23-14-9-20(2)10-15-23)28(31(35)36)29(22-13-18-25(32)26(33)19-22)34(27)40(37,38)24-16-11-21(3)12-17-24/h9-19,27-30H,4-8H2,1-3H3,(H,35,36)/t27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 620.66 g/mol, XLogP of 8.56, 11 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-(3,4-dichlorophenyl)-5-hexyl-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).