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

C23H21Cl3N2O5 — CID 26501351

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

(1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 26501351) has the molecular formula C23H21Cl3N2O5 and a molecular weight of 511.79 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 26501351
• Molecular Formula: C23H21Cl3N2O5
• Molecular Weight: 511.79 g/mol
• Exact Mass: 510.05
• IUPAC Name: (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-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(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21
• InChI: InChI=1S/C23H21Cl3N2O5/c1-10(2)9-23(22(32)33)17-16(18(27-23)14-7-12(25)8-15(26)19(14)29)20(30)28(21(17)31)13-5-3-4-11(24)6-13/h3-8,10,16-18,27,29H,9H2,1-2H3,(H,32,33)/t16-,17+,18+,23-/m0/s1
• InChIKey: QBRSUGNGRHYXKU-JFNLIGNMSA-N
• XLogP: 4.67
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	4.67
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 (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 26501351) is (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-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(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21.

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

The InChIKey is QBRSUGNGRHYXKU-JFNLIGNMSA-N. The full InChI is InChI=1S/C23H21Cl3N2O5/c1-10(2)9-23(22(32)33)17-16(18(27-23)14-7-12(25)8-15(26)19(14)29)20(30)28(21(17)31)13-5-3-4-11(24)6-13/h3-8,10,16-18,27,29H,9H2,1-2H3,(H,32,33)/t16-,17+,18+,23-/m0/s1.

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

(1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.79 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 26501351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).