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

C23H22Br2N2O5 — CID 98061426

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

(1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 98061426) has the molecular formula C23H22Br2N2O5 and a molecular weight of 566.25 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 98061426
• Molecular Formula: C23H22Br2N2O5
• Molecular Weight: 566.25 g/mol
• Exact Mass: 563.99
• IUPAC Name: (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(C)C[C@]1(C(=O)O)N[C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C23H22Br2N2O5/c1-11(2)10-23(22(31)32)18-17(19(26-23)15-9-13(25)5-8-16(15)28)20(29)27(21(18)30)14-6-3-12(24)4-7-14/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,31,32)/t17-,18+,19-,23-/m0/s1
• InChIKey: XRGPWTFBQSRQLZ-YWNPBTLJSA-N
• XLogP: 4.24
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.25
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98061426) is (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)C[C@]1(C(=O)O)N[C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21.

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

The InChIKey is XRGPWTFBQSRQLZ-YWNPBTLJSA-N. The full InChI is InChI=1S/C23H22Br2N2O5/c1-11(2)10-23(22(31)32)18-17(19(26-23)15-9-13(25)5-8-16(15)28)20(29)27(21(18)30)14-6-3-12(24)4-7-14/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,31,32)/t17-,18+,19-,23-/m0/s1.

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

(1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 566.25 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 98061426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).