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

C44H71N9O12S2 — CID 169317083

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

N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317083) has the molecular formula C44H71N9O12S2 and a molecular weight of 982.24 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169317083
• Molecular Formula: C44H71N9O12S2
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.47
• IUPAC Name: N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(OCCNC(=O)CCOCCOCCNC5CCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)CS2)C1
• InChI: InChI=1S/C44H71N9O12S2/c1-67(61,62)52-15-10-30(25-52)40(57)48-24-38(56)51-44-49-34(26-66-44)29-4-2-3-27(21-29)28-9-12-47-39(22-28)65-18-14-46-36(54)11-16-63-19-20-64-17-13-45-31-5-6-32-33(23-31)43(60)53(42(32)59)35-7-8-37(55)50-41(35)58/h27-35,39,44-45,47,49H,2-26H2,1H3,(H,46,54)(H,48,57)(H,51,56)(H,50,55,58)
• InChIKey: HDMQUPGASDHTEL-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 272.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317083) is N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(OCCNC(=O)CCOCCOCCNC5CCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)CS2)C1.

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

The InChIKey is HDMQUPGASDHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N9O12S2/c1-67(61,62)52-15-10-30(25-52)40(57)48-24-38(56)51-44-49-34(26-66-44)29-4-2-3-27(21-29)28-9-12-47-39(22-28)65-18-14-46-36(54)11-16-63-19-20-64-17-13-45-31-5-6-32-33(23-31)43(60)53(42(32)59)35-7-8-37(55)50-41(35)58/h27-35,39,44-45,47,49H,2-26H2,1H3,(H,46,54)(H,48,57)(H,51,56)(H,50,55,58).

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

N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 982.24 g/mol, XLogP of -1.27, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[2-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).