2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione

C40H41N3O6S — CID 144632393

About 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione

2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione (PubChem CID 144632393) has the molecular formula C40H41N3O6S and a molecular weight of 691.85 g/mol. Its IUPAC name is 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione
• PubChem CID: 144632393
• Molecular Formula: C40H41N3O6S
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.27
• IUPAC Name: 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione
• SMILES: Cc1cc(Cc2cc(C)c(C(C)(C)N)c(C)c2)cc(C)c1N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O
• InChI: InChI=1S/C40H41N3O6S/c1-21-14-25(15-22(2)33(21)40(8,9)41)18-26-16-23(3)34(24(4)17-26)42-35(44)29-12-10-27(19-31(29)36(42)45)50(48,49)28-11-13-30-32(20-28)38(47)43(37(30)46)39(5,6)7/h10-17,19-20H,18,41H2,1-9H3
• InChIKey: YFVVKNIDTZJUFU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 134.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione?

The IUPAC name of 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione (CID 144632393) is 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione.

What is the SMILES notation for 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione?

The canonical SMILES for 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione is Cc1cc(Cc2cc(C)c(C(C)(C)N)c(C)c2)cc(C)c1N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.

What is the InChIKey of 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione?

The InChIKey is YFVVKNIDTZJUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O6S/c1-21-14-25(15-22(2)33(21)40(8,9)41)18-26-16-23(3)34(24(4)17-26)42-35(44)29-12-10-27(19-31(29)36(42)45)50(48,49)28-11-13-30-32(20-28)38(47)43(37(30)46)39(5,6)7/h10-17,19-20H,18,41H2,1-9H3.

What are the key properties of 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione?

2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione has a molecular weight of 691.85 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione is sourced from PubChem (CID 144632393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).