(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one

C22H28N4O3S — CID 146530083

About (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one

(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one (PubChem CID 146530083) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one
• PubChem CID: 146530083
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one
• SMILES: Cc1nc(S(=O)(=O)N2CC3=C(CN(C(=O)[C@@H](c4ccccc4)C(C)C)C3)C2)cn1C
• InChI: InChI=1S/C22H28N4O3S/c1-15(2)21(17-8-6-5-7-9-17)22(27)25-10-18-12-26(13-19(18)11-25)30(28,29)20-14-24(4)16(3)23-20/h5-9,14-15,21H,10-13H2,1-4H3/t21-/m1/s1
• InChIKey: AKBYIYIXVWVGRI-OAQYLSRUSA-N
• XLogP: 2.31
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one?

The IUPAC name of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one (CID 146530083) is (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one.

What is the SMILES notation for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one?

The canonical SMILES for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one is Cc1nc(S(=O)(=O)N2CC3=C(CN(C(=O)[C@@H](c4ccccc4)C(C)C)C3)C2)cn1C.

What is the InChIKey of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one?

The InChIKey is AKBYIYIXVWVGRI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15(2)21(17-8-6-5-7-9-17)22(27)25-10-18-12-26(13-19(18)11-25)30(28,29)20-14-24(4)16(3)23-20/h5-9,14-15,21H,10-13H2,1-4H3/t21-/m1/s1.

What are the key properties of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one?

(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one has a molecular weight of 428.56 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-methyl-2-phenylbutan-1-one is sourced from PubChem (CID 146530083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).