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

C24H28BrNO4S2 — CID 58360983

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

(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid (PubChem CID 58360983) has the molecular formula C24H28BrNO4S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
• PubChem CID: 58360983
• Molecular Formula: C24H28BrNO4S2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 537.06
• IUPAC Name: (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
• SMILES: C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
• InChI: InChI=1S/C24H28BrNO4S2/c1-4-6-20-23(31-15-5-2)21(24(27)28)22(17-9-11-18(25)12-10-17)26(20)32(29,30)19-13-7-16(3)8-14-19/h5,7-14,20-23H,2,4,6,15H2,1,3H3,(H,27,28)/t20-,21+,22+,23-/m1/s1
• InChIKey: NQGRKUCZVOOYHT-WZYRSQIMSA-N
• XLogP: 5.66
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid (CID 58360983) is (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid is C=CCS[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)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid?

The InChIKey is NQGRKUCZVOOYHT-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H28BrNO4S2/c1-4-6-20-23(31-15-5-2)21(24(27)28)22(17-9-11-18(25)12-10-17)26(20)32(29,30)19-13-7-16(3)8-14-19/h5,7-14,20-23H,2,4,6,15H2,1,3H3,(H,27,28)/t20-,21+,22+,23-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid?

(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid has a molecular weight of 538.53 g/mol, XLogP of 5.66, 9 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)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).