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

C30H42BrNO4S2 — CID 25141084

IUPAC(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-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]1CCCCCC
InChIInChI=1S/C30H42BrNO4S2/c1-4-6-8-10-12-26-29(37-21-11-9-7-5-2)27(30(33)34)28(23-15-17-24(31)18-16-23)32(26)38(35,36)25-19-13-22(3)14-20-25/h13-20,26-29H,4-12,21H2,1-3H3,(H,33,34)/t26-,27+,28+,29-/m1/s1
InChIKeyMJRKHVMXRAMMBR-GIFPIDKJSA-N
MW624.71 g/mol
LogP8.23
Rot. Bonds15

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

(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 25141084) has the molecular formula C30H42BrNO4S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID25141084
Molecular FormulaC30H42BrNO4S2
Molecular Weight624.71 g/mol
Exact Mass623.17
IUPAC Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-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]1CCCCCC
InChIInChI=1S/C30H42BrNO4S2/c1-4-6-8-10-12-26-29(37-21-11-9-7-5-2)27(30(33)34)28(23-15-17-24(31)18-16-23)32(26)38(35,36)25-19-13-22(3)14-20-25/h13-20,26-29H,4-12,21H2,1-3H3,(H,33,34)/t26-,27+,28+,29-/m1/s1
InChIKeyMJRKHVMXRAMMBR-GIFPIDKJSA-N
XLogP8.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 25141084) is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-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]1CCCCCC.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is MJRKHVMXRAMMBR-GIFPIDKJSA-N. The full InChI is InChI=1S/C30H42BrNO4S2/c1-4-6-8-10-12-26-29(37-21-11-9-7-5-2)27(30(33)34)28(23-15-17-24(31)18-16-23)32(26)38(35,36)25-19-13-22(3)14-20-25/h13-20,26-29H,4-12,21H2,1-3H3,(H,33,34)/t26-,27+,28+,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 624.71 g/mol, XLogP of 8.23, 15 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)-5-hexyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 25141084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).