N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C44H69N7O10S2 — CID 169317098

About N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317098) has the molecular formula C44H69N7O10S2 and a molecular weight of 920.21 g/mol. Its IUPAC name is N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169317098
• Molecular Formula: C44H69N7O10S2
• Molecular Weight: 920.21 g/mol
• Exact Mass: 919.45
• IUPAC Name: N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCCC(CNC(=O)CCCCCCOC5CCCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C56)C4)C3)CS2)C1
• InChI: InChI=1S/C44H69N7O10S2/c1-63(59,60)50-19-18-31(25-50)40(55)46-24-38(54)49-44-47-33(26-62-44)30-12-7-11-29(22-30)28-10-6-9-27(21-28)23-45-36(52)15-4-2-3-5-20-61-35-14-8-13-32-39(35)43(58)51(42(32)57)34-16-17-37(53)48-41(34)56/h27-35,39,44,47H,2-26H2,1H3,(H,45,52)(H,46,55)(H,49,54)(H,48,53,56)
• InChIKey: HUOJKPKJTKEDSL-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 229.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.21
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317098) is N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCCC(CNC(=O)CCCCCCOC5CCCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C56)C4)C3)CS2)C1.

What is the InChIKey of N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is HUOJKPKJTKEDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N7O10S2/c1-63(59,60)50-19-18-31(25-50)40(55)46-24-38(54)49-44-47-33(26-62-44)30-12-7-11-29(22-30)28-10-6-9-27(21-28)23-45-36(52)15-4-2-3-5-20-61-35-14-8-13-32-39(35)43(58)51(42(32)57)34-16-17-37(53)48-41(34)56/h27-35,39,44,47H,2-26H2,1H3,(H,45,52)(H,46,55)(H,49,54)(H,48,53,56).

What are the key properties of N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 920.21 g/mol, XLogP of 2.14, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]heptanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).