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

C27H36FNO4S2 — CID 58360964

IUPAC(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
SMILESCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC
InChIInChI=1S/C27H36FNO4S2/c1-4-6-8-17-34-26-23(12-7-5-2)29(35(32,33)22-15-13-19(3)14-16-22)25(24(26)27(30)31)20-10-9-11-21(28)18-20/h9-11,13-16,18,23-26H,4-8,12,17H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyGZFRDMFFNSCDLA-KEVKATSASA-N
MW521.72 g/mol
LogP6.43
Rot. Bonds12

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

(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 58360964) has the molecular formula C27H36FNO4S2 and a molecular weight of 521.72 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID58360964
Molecular FormulaC27H36FNO4S2
Molecular Weight521.72 g/mol
Exact Mass521.21
IUPAC Name(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
SMILESCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC
InChIInChI=1S/C27H36FNO4S2/c1-4-6-8-17-34-26-23(12-7-5-2)29(35(32,33)22-15-13-19(3)14-16-22)25(24(26)27(30)31)20-10-9-11-21(28)18-20/h9-11,13-16,18,23-26H,4-8,12,17H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyGZFRDMFFNSCDLA-KEVKATSASA-N
XLogP6.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.43
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)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid (CID 58360964) is (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid is CCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC.
What is the InChIKey of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is GZFRDMFFNSCDLA-KEVKATSASA-N. The full InChI is InChI=1S/C27H36FNO4S2/c1-4-6-8-17-34-26-23(12-7-5-2)29(35(32,33)22-15-13-19(3)14-16-22)25(24(26)27(30)31)20-10-9-11-21(28)18-20/h9-11,13-16,18,23-26H,4-8,12,17H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 521.72 g/mol, XLogP of 6.43, 12 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)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).