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

C27H36BrNO4S2 — CID 25141083

IUPAC(2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C27H36BrNO4S2/c1-4-6-7-8-18-34-26-23(9-5-2)29(35(32,33)22-16-10-19(3)11-17-22)25(24(26)27(30)31)20-12-14-21(28)15-13-20/h10-17,23-26H,4-9,18H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyLYLOTRWTWRZUPT-KEVKATSASA-N
MW582.63 g/mol
LogP7.05
Rot. Bonds12

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

(2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (PubChem CID 25141083) has the molecular formula C27H36BrNO4S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
PubChem CID25141083
Molecular FormulaC27H36BrNO4S2
Molecular Weight582.63 g/mol
Exact Mass581.13
IUPAC Name(2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C27H36BrNO4S2/c1-4-6-7-8-18-34-26-23(9-5-2)29(35(32,33)22-16-10-19(3)11-17-22)25(24(26)27(30)31)20-12-14-21(28)15-13-20/h10-17,23-26H,4-9,18H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyLYLOTRWTWRZUPT-KEVKATSASA-N
XLogP7.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.05
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-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (CID 25141083) is (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The InChIKey is LYLOTRWTWRZUPT-KEVKATSASA-N. The full InChI is InChI=1S/C27H36BrNO4S2/c1-4-6-7-8-18-34-26-23(9-5-2)29(35(32,33)22-16-10-19(3)11-17-22)25(24(26)27(30)31)20-12-14-21(28)15-13-20/h10-17,23-26H,4-9,18H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 7.05, 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)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 25141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).