8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid

C94H188N4O16Si4 — CID 174058490

About 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid

8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid (PubChem CID 174058490) has the molecular formula C94H188N4O16Si4 and a molecular weight of 1742.89 g/mol. Its IUPAC name is 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
• PubChem CID: 174058490
• Molecular Formula: C94H188N4O16Si4
• Molecular Weight: 1742.89 g/mol
• Exact Mass: 1741.31
• IUPAC Name: 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
• SMILES: CCCCCCCCCCCOC(=O)CCCC(CN(CCCC(=O)OCCN1CC(C)N(CCOC(=O)CCCCN(CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C94H188N4O16Si4/c1-28-33-34-35-36-37-38-39-49-66-106-87(102)60-50-55-84(114-118(26,27)94(17,18)19)74-96(73-81(52-41-40-42-56-85(99)100)111-115(20,21)91(8,9)10)63-51-61-88(103)108-68-65-98-70-77(6)97(69-78(98)7)64-67-107-86(101)59-47-48-62-95(71-82(112-116(22,23)92(11,12)13)53-43-45-57-89(104)109-75-79(29-2)30-3)72-83(113-117(24,25)93(14,15)16)54-44-46-58-90(105)110-76-80(31-4)32-5/h77-84H,28-76H2,1-27H3,(H,99,100)
• InChIKey: BFBHMKRQSJUGTK-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 218.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 69
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.89
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?

The IUPAC name of 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid (CID 174058490) is 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid.

What is the SMILES notation for 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?

The canonical SMILES for 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid is CCCCCCCCCCCOC(=O)CCCC(CN(CCCC(=O)OCCN1CC(C)N(CCOC(=O)CCCCN(CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?

The InChIKey is BFBHMKRQSJUGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H188N4O16Si4/c1-28-33-34-35-36-37-38-39-49-66-106-87(102)60-50-55-84(114-118(26,27)94(17,18)19)74-96(73-81(52-41-40-42-56-85(99)100)111-115(20,21)91(8,9)10)63-51-61-88(103)108-68-65-98-70-77(6)97(69-78(98)7)64-67-107-86(101)59-47-48-62-95(71-82(112-116(22,23)92(11,12)13)53-43-45-57-89(104)109-75-79(29-2)30-3)72-83(113-117(24,25)93(14,15)16)54-44-46-58-90(105)110-76-80(31-4)32-5/h77-84H,28-76H2,1-27H3,(H,99,100).

What are the key properties of 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid?

8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid has a molecular weight of 1742.89 g/mol, XLogP of 22.94, 69 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid is sourced from PubChem (CID 174058490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).