2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate

C59H112N4O8S2Si2 — CID 174110243

About 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate

2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate (PubChem CID 174110243) has the molecular formula C59H112N4O8S2Si2 and a molecular weight of 1125.87 g/mol. Its IUPAC name is 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate
• PubChem CID: 174110243
• Molecular Formula: C59H112N4O8S2Si2
• Molecular Weight: 1125.87 g/mol
• Exact Mass: 1124.75
• IUPAC Name: 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate
• SMILES: CCC(CC)COC(=O)CCCCCCC(CN(CCCC(=O)OCCN1CCN(CCSSc2ccccn2)CC1)CC(CCCCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C59H112N4O8S2Si2/c1-15-50(16-2)48-68-56(65)33-25-21-19-23-30-52(70-74(11,12)58(5,6)7)46-63(47-53(71-75(13,14)59(8,9)10)31-24-20-22-26-34-57(66)69-49-51(17-3)18-4)37-29-35-55(64)67-44-42-61-38-40-62(41-39-61)43-45-72-73-54-32-27-28-36-60-54/h27-28,32,36,50-53H,15-26,29-31,33-35,37-49H2,1-14H3
• InChIKey: OUQAJFSXQOEKNS-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 119.97 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.87
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate?

The IUPAC name of 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate (CID 174110243) is 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate.

What is the SMILES notation for 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate?

The canonical SMILES for 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate is CCC(CC)COC(=O)CCCCCCC(CN(CCCC(=O)OCCN1CCN(CCSSc2ccccn2)CC1)CC(CCCCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate?

The InChIKey is OUQAJFSXQOEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112N4O8S2Si2/c1-15-50(16-2)48-68-56(65)33-25-21-19-23-30-52(70-74(11,12)58(5,6)7)46-63(47-53(71-75(13,14)59(8,9)10)31-24-20-22-26-34-57(66)69-49-51(17-3)18-4)37-29-35-55(64)67-44-42-61-38-40-62(41-39-61)43-45-72-73-54-32-27-28-36-60-54/h27-28,32,36,50-53H,15-26,29-31,33-35,37-49H2,1-14H3.

What are the key properties of 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate?

2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate has a molecular weight of 1125.87 g/mol, XLogP of 14.49, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl 8-[tert-butyl(dimethyl)silyl]oxy-9-[[2-[tert-butyl(dimethyl)silyl]oxy-9-(2-ethylbutoxy)-9-oxononyl]-[4-oxo-4-[2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethoxy]butyl]amino]nonanoate is sourced from PubChem (CID 174110243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).