5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C35H36N2O4 — CID 5019796

About 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5019796) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5019796
• Molecular Formula: C35H36N2O4
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.27
• IUPAC Name: 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(CC3CCCCC3)(C(=O)O)C2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C35H36N2O4/c38-32-29-30(33(39)37(32)23-27-14-8-3-9-15-27)35(34(40)41,22-26-12-6-2-7-13-26)36-31(29)28-20-18-25(19-21-28)17-16-24-10-4-1-5-11-24/h1,3-5,8-11,14-21,26,29-31,36H,2,6-7,12-13,22-23H2,(H,40,41)
• InChIKey: GUALWDDVJOKLNP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5019796) is 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(CC3CCCCC3)(C(=O)O)C2C(=O)N1Cc1ccccc1.

What is the InChIKey of 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is GUALWDDVJOKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c38-32-29-30(33(39)37(32)23-27-14-8-3-9-15-27)35(34(40)41,22-26-12-6-2-7-13-26)36-31(29)28-20-18-25(19-21-28)17-16-24-10-4-1-5-11-24/h1,3-5,8-11,14-21,26,29-31,36H,2,6-7,12-13,22-23H2,(H,40,41).

What are the key properties of 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 548.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5019796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).