N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C45H69N9O10S2 — CID 169316826

About N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316826) has the molecular formula C45H69N9O10S2 and a molecular weight of 960.23 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169316826
• Molecular Formula: C45H69N9O10S2
• Molecular Weight: 960.23 g/mol
• Exact Mass: 959.46
• IUPAC Name: N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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(C5(C(=O)N6CCN(CCOC7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4)C3)CS2)C1
• InChI: InChI=1S/C45H69N9O10S2/c1-66(62,63)53-14-10-30(25-53)39(57)47-24-38(56)50-44-48-34(26-65-44)29-4-2-3-27(21-29)28-9-13-46-36(22-28)45(11-12-45)43(61)52-17-15-51(16-18-52)19-20-64-31-5-6-32-33(23-31)42(60)54(41(32)59)35-7-8-37(55)49-40(35)58/h27-36,44,46,48H,2-26H2,1H3,(H,47,57)(H,50,56)(H,49,55,58)
• InChIKey: KABZRDXZLMMOSU-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 235.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.23
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316826) is N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]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(C5(C(=O)N6CCN(CCOC7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4)C3)CS2)C1.

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

The InChIKey is KABZRDXZLMMOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N9O10S2/c1-66(62,63)53-14-10-30(25-53)39(57)47-24-38(56)50-44-48-34(26-65-44)29-4-2-3-27(21-29)28-9-13-46-36(22-28)45(11-12-45)43(61)52-17-15-51(16-18-52)19-20-64-31-5-6-32-33(23-31)42(60)54(41(32)59)35-7-8-37(55)49-40(35)58/h27-36,44,46,48H,2-26H2,1H3,(H,47,57)(H,50,56)(H,49,55,58).

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

N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 960.23 g/mol, XLogP of -0.44, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]oxy]ethyl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).