methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C27H31N3O5S — CID 98109862

About methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 98109862) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 98109862
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21
• InChI: InChI=1S/C27H31N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23,28H,13-14H2,1-5H3/t21-,22-,23+,27+/m0/s1
• InChIKey: KEARZKQZRIIMQC-OJXRJRMYSA-N
• XLogP: 3.07
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 98109862) is methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21.

What is the InChIKey of methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is KEARZKQZRIIMQC-OJXRJRMYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23,28H,13-14H2,1-5H3/t21-,22-,23+,27+/m0/s1.

What are the key properties of methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 98109862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).