N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide

C39H54N4O9S — CID 167117534

About N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide

N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide (PubChem CID 167117534) has the molecular formula C39H54N4O9S and a molecular weight of 754.95 g/mol. Its IUPAC name is N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide.

Molecular Properties

• Compound Name: N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide
• PubChem CID: 167117534
• Molecular Formula: C39H54N4O9S
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.36
• IUPAC Name: N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide
• SMILES: CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCCC(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)c3C2=O)ccc1OC
• InChI: InChI=1S/C39H54N4O9S/c1-8-52-31-23-26(20-21-30(31)51-6)29(24-53(7,49)50)43-36(46)27-16-13-17-28(34(27)37(43)47)40-32(44)18-11-9-10-12-19-33(45)41-35(39(3,4)5)38(48)42-22-14-15-25(42)2/h13,16-17,20-21,23,25,29,35H,8-12,14-15,18-19,22,24H2,1-7H3,(H,40,44)(H,41,45)
• InChIKey: JZCPBECYMKRWEY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide?

The IUPAC name of N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide (CID 167117534) is N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide.

What is the SMILES notation for N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide?

The canonical SMILES for N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCCC(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)c3C2=O)ccc1OC.

What is the InChIKey of N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide?

The InChIKey is JZCPBECYMKRWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O9S/c1-8-52-31-23-26(20-21-30(31)51-6)29(24-53(7,49)50)43-36(46)27-16-13-17-28(34(27)37(43)47)40-32(44)18-11-9-10-12-19-33(45)41-35(39(3,4)5)38(48)42-22-14-15-25(42)2/h13,16-17,20-21,23,25,29,35H,8-12,14-15,18-19,22,24H2,1-7H3,(H,40,44)(H,41,45).

What are the key properties of N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide?

N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide has a molecular weight of 754.95 g/mol, XLogP of 5.30, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]octanediamide is sourced from PubChem (CID 167117534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).