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

C33H32N2O6S — CID 3862411

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

5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3862411) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is 5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3862411
• Molecular Formula: C33H32N2O6S
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.20
• IUPAC Name: 5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)C3C(c4ccc(C=Cc5ccccc5)cc4)NC(CCSC)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C33H32N2O6S/c1-41-31(38)25-16-12-23(13-17-25)20-35-29(36)26-27(30(35)37)33(32(39)40,18-19-42-2)34-28(26)24-14-10-22(11-15-24)9-8-21-6-4-3-5-7-21/h3-17,26-28,34H,18-20H2,1-2H3,(H,39,40)
• InChIKey: FCSGZWMGLNNUAM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3862411) is 5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(CN2C(=O)C3C(c4ccc(C=Cc5ccccc5)cc4)NC(CCSC)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is FCSGZWMGLNNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S/c1-41-31(38)25-16-12-23(13-17-25)20-35-29(36)26-27(30(35)37)33(32(39)40,18-19-42-2)34-28(26)24-14-10-22(11-15-24)9-8-21-6-4-3-5-7-21/h3-17,26-28,34H,18-20H2,1-2H3,(H,39,40).

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

5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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 584.69 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-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 3862411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).