5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid

C64H128N2O10Si2 — CID 171814495

About 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 171814495) has the molecular formula C64H128N2O10Si2 and a molecular weight of 1141.90 g/mol. Its IUPAC name is 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 171814495
• Molecular Formula: C64H128N2O10Si2
• Molecular Weight: 1141.90 g/mol
• Exact Mass: 1140.91
• IUPAC Name: 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: CCCCCCCCCCC(=O)OCCCCC(CN(CCCCNC(=O)CC(C)(O)CC(=O)O)CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C64H128N2O10Si2/c1-15-18-21-24-27-28-31-36-46-60(70)73-49-41-37-45-57(76-78(13,14)63(7,8)9)54-66(48-39-38-47-65-58(67)51-64(10,72)52-59(68)69)53-56(75-77(11,12)62(4,5)6)44-35-32-40-50-74-61(71)55(42-33-29-25-22-19-16-2)43-34-30-26-23-20-17-3/h55-57,72H,15-54H2,1-14H3,(H,65,67)(H,68,69)
• InChIKey: BGXFTSNGBUUYII-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 160.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.90
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 171814495) is 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid is CCCCCCCCCCC(=O)OCCCCC(CN(CCCCNC(=O)CC(C)(O)CC(=O)O)CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is BGXFTSNGBUUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H128N2O10Si2/c1-15-18-21-24-27-28-31-36-46-60(70)73-49-41-37-45-57(76-78(13,14)63(7,8)9)54-66(48-39-38-47-65-58(67)51-64(10,72)52-59(68)69)53-56(75-77(11,12)62(4,5)6)44-35-32-40-50-74-61(71)55(42-33-29-25-22-19-16-2)43-34-30-26-23-20-17-3/h55-57,72H,15-54H2,1-14H3,(H,65,67)(H,68,69).

What are the key properties of 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid?

5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 1141.90 g/mol, XLogP of 17.05, 52 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 171814495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).