2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide

C39H64N8O10 — CID 176777391

About 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide

2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide (PubChem CID 176777391) has the molecular formula C39H64N8O10 and a molecular weight of 804.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide
• PubChem CID: 176777391
• Molecular Formula: C39H64N8O10
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.47
• IUPAC Name: 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NC(=O)COCCOCCOCCNC(=O)COC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1
• InChI: InChI=1S/C39H64N8O10/c1-3-24(4-2)28-21-32(47-31(44-28)12-13-41-47)42-25-8-9-26(20-25)43-35(50)22-56-19-18-55-17-16-54-15-14-40-34(49)23-57-30-7-5-6-27-36(30)39(53)46(38(27)52)29-10-11-33(48)45-37(29)51/h24-32,36,41-42,44H,3-23H2,1-2H3,(H,40,49)(H,43,50)(H,45,48,51)/t25-,26-,27?,28?,29?,30?,31?,32?,36?/m0/s1
• InChIKey: GCZMEDCKVRUYSP-ZSGMWRKGSA-N
• XLogP: -0.58
• TPSA: 218.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide (CID 176777391) is 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NC(=O)COCCOCCOCCNC(=O)COC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1.

What is the InChIKey of 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide?

The InChIKey is GCZMEDCKVRUYSP-ZSGMWRKGSA-N. The full InChI is InChI=1S/C39H64N8O10/c1-3-24(4-2)28-21-32(47-31(44-28)12-13-41-47)42-25-8-9-26(20-25)43-35(50)22-56-19-18-55-17-16-54-15-14-40-34(49)23-57-30-7-5-6-27-36(30)39(53)46(38(27)52)29-10-11-33(48)45-37(29)51/h24-32,36,41-42,44H,3-23H2,1-2H3,(H,40,49)(H,43,50)(H,45,48,51)/t25-,26-,27?,28?,29?,30?,31?,32?,36?/m0/s1.

What are the key properties of 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide?

2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide has a molecular weight of 804.99 g/mol, XLogP of -0.58, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]-N-[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]acetamide is sourced from PubChem (CID 176777391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).