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

C25H31N3O5 — CID 125307119

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

3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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 125307119) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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: 125307119
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21
• InChI: InChI=1S/C25H31N3O5/c1-13-9-10-16-21(14(13)2)26-24(33)25(16)20-19(17(27-25)11-12-18(29)30)22(31)28(23(20)32)15-7-5-3-4-6-8-15/h9-10,15,17,19-20,27H,3-8,11-12H2,1-2H3,(H,26,33)(H,29,30)/t17-,19-,20-,25-/m1/s1
• InChIKey: BTLIAYOFFDPVGR-DRCLYLBJSA-N
• XLogP: 2.61
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.61
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-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 125307119) is 3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21.

What is the InChIKey of 3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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 BTLIAYOFFDPVGR-DRCLYLBJSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-13-9-10-16-21(14(13)2)26-24(33)25(16)20-19(17(27-25)11-12-18(29)30)22(31)28(23(20)32)15-7-5-3-4-6-8-15/h9-10,15,17,19-20,27H,3-8,11-12H2,1-2H3,(H,26,33)(H,29,30)/t17-,19-,20-,25-/m1/s1.

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

3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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 453.54 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',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 125307119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).