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

C39H67N9O8 — CID 176777395

IUPACN-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1
InChIInChI=1S/C39H67N9O8/c1-3-25(4-2)30-23-33(48-32(45-30)12-13-43-48)44-27-9-8-26(22-27)42-24-35(50)41-15-17-55-19-21-56-20-18-54-16-14-40-29-7-5-6-28-36(29)39(53)47(38(28)52)31-10-11-34(49)46-37(31)51/h25-33,36,40,42-45H,3-24H2,1-2H3,(H,41,50)(H,46,49,51)/t26-,27-,28?,29?,30?,31?,32?,33?,36?/m0/s1
InChIKeyBASAPUSRTQEWKU-OXVZCKOFSA-N
MW790.02 g/mol
LogP-0.54
Rot. Bonds22

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

N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide (PubChem CID 176777395) has the molecular formula C39H67N9O8 and a molecular weight of 790.02 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide
PubChem CID176777395
Molecular FormulaC39H67N9O8
Molecular Weight790.02 g/mol
Exact Mass789.51
IUPAC NameN-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide
SMILESCCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1
InChIInChI=1S/C39H67N9O8/c1-3-25(4-2)30-23-33(48-32(45-30)12-13-43-48)44-27-9-8-26(22-27)42-24-35(50)41-15-17-55-19-21-56-20-18-54-16-14-40-29-7-5-6-28-36(29)39(53)47(38(28)52)31-10-11-34(49)46-37(31)51/h25-33,36,40,42-45H,3-24H2,1-2H3,(H,41,50)(H,46,49,51)/t26-,27-,28?,29?,30?,31?,32?,33?,36?/m0/s1
InChIKeyBASAPUSRTQEWKU-OXVZCKOFSA-N
XLogP-0.54
TPSA203.73 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.02
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide?
The IUPAC name of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide (CID 176777395) is N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide?
The canonical SMILES for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCOCCOCCOCCNC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)N2NCCC2N1.
What is the InChIKey of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide?
The InChIKey is BASAPUSRTQEWKU-OXVZCKOFSA-N. The full InChI is InChI=1S/C39H67N9O8/c1-3-25(4-2)30-23-33(48-32(45-30)12-13-43-48)44-27-9-8-26(22-27)42-24-35(50)41-15-17-55-19-21-56-20-18-54-16-14-40-29-7-5-6-28-36(29)39(53)47(38(28)52)31-10-11-34(49)46-37(31)51/h25-33,36,40,42-45H,3-24H2,1-2H3,(H,41,50)(H,46,49,51)/t26-,27-,28?,29?,30?,31?,32?,33?,36?/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide?
N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide has a molecular weight of 790.02 g/mol, XLogP of -0.54, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetamide is sourced from PubChem (CID 176777395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).