(1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H21BrN2O5S — CID 124782370

About (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 124782370) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 124782370
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C22H21BrN2O5S/c1-31-11-10-22(21(29)30)17-16(18(24-22)14-4-2-3-5-15(14)26)19(27)25(20(17)28)13-8-6-12(23)7-9-13/h2-9,16-18,24,26H,10-11H2,1H3,(H,29,30)/t16-,17-,18+,22-/m0/s1
• InChIKey: GQPHXLZRRROWND-AYMMHLMVSA-N
• XLogP: 3.18
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 124782370) is (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is GQPHXLZRRROWND-AYMMHLMVSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-31-11-10-22(21(29)30)17-16(18(24-22)14-4-2-3-5-15(14)26)19(27)25(20(17)28)13-8-6-12(23)7-9-13/h2-9,16-18,24,26H,10-11H2,1H3,(H,29,30)/t16-,17-,18+,22-/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 505.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 124782370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).