3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

C22H27N3O5 — CID 4899391

About 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (PubChem CID 4899391) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
• PubChem CID: 4899391
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
• SMILES: CCC(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4c(C)cc(C)cc43)C2C1=O
• InChI: InChI=1S/C22H27N3O5/c1-5-12(4)25-19(28)16-14(6-7-15(26)27)24-22(17(16)20(25)29)13-9-10(2)8-11(3)18(13)23-21(22)30/h8-9,12,14,16-17,24H,5-7H2,1-4H3,(H,23,30)(H,26,27)
• InChIKey: UFSGHBGHULIOFR-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?

The IUPAC name of 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (CID 4899391) is 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.

What is the SMILES notation for 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?

The canonical SMILES for 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is CCC(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4c(C)cc(C)cc43)C2C1=O.

What is the InChIKey of 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?

The InChIKey is UFSGHBGHULIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-5-12(4)25-19(28)16-14(6-7-15(26)27)24-22(17(16)20(25)29)13-9-10(2)8-11(3)18(13)23-21(22)30/h8-9,12,14,16-17,24H,5-7H2,1-4H3,(H,23,30)(H,26,27).

What are the key properties of 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?

3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is sourced from PubChem (CID 4899391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).