6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid

C90H164N8O25 — CID 170125866

About 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid

6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid (PubChem CID 170125866) has the molecular formula C90H164N8O25 and a molecular weight of 1758.33 g/mol. Its IUPAC name is 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid
• PubChem CID: 170125866
• Molecular Formula: C90H164N8O25
• Molecular Weight: 1758.33 g/mol
• Exact Mass: 1757.18
• IUPAC Name: 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid
• SMILES: CC(C)(CCOC(C)(C)CCC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C(C)(C)CCC(C)(C)C(=O)O)NC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C90H164N8O25/c1-79(2,34-35-80(3,4)77(108)109)75(106)95-85(13,14)40-51-122-89(21,22)36-42-91-68(99)27-32-87(17,18)120-49-38-83(9,10)93-70(101)30-47-112-55-59-116-63-65-118-61-57-114-53-45-97(72(103)29-44-98-73(104)25-26-74(98)105)46-54-115-58-62-119-66-64-117-60-56-113-48-31-71(102)94-84(11,12)39-50-121-88(19,20)33-28-69(100)92-43-37-90(23,24)123-52-41-86(15,16)96-76(107)81(5,6)67-82(7,8)78(110)111/h25-26H,27-67H2,1-24H3,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,106)(H,96,107)(H,108,109)(H,110,111)
• InChIKey: QDHLPOKWZKEARD-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 417.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 74
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.33
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid (CID 170125866) is 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid?

The canonical SMILES for 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid is CC(C)(CCOC(C)(C)CCC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C(C)(C)CCC(C)(C)C(=O)O)NC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid?

The InChIKey is QDHLPOKWZKEARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H164N8O25/c1-79(2,34-35-80(3,4)77(108)109)75(106)95-85(13,14)40-51-122-89(21,22)36-42-91-68(99)27-32-87(17,18)120-49-38-83(9,10)93-70(101)30-47-112-55-59-116-63-65-118-61-57-114-53-45-97(72(103)29-44-98-73(104)25-26-74(98)105)46-54-115-58-62-119-66-64-117-60-56-113-48-31-71(102)94-84(11,12)39-50-121-88(19,20)33-28-69(100)92-43-37-90(23,24)123-52-41-86(15,16)96-76(107)81(5,6)67-82(7,8)78(110)111/h25-26H,27-67H2,1-24H3,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,106)(H,96,107)(H,108,109)(H,110,111).

What are the key properties of 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid?

6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid has a molecular weight of 1758.33 g/mol, XLogP of 9.38, 74 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid is sourced from PubChem (CID 170125866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).