2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

C47H85N3O12 — CID 176516692

About 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 176516692) has the molecular formula C47H85N3O12 and a molecular weight of 884.21 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• PubChem CID: 176516692
• Molecular Formula: C47H85N3O12
• Molecular Weight: 884.21 g/mol
• Exact Mass: 883.61
• IUPAC Name: 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• SMILES: C=C(OC(C)(C)C)C(CCC(=C=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H85N3O12/c1-39(61-46(2,3)4)41(27-26-40(36-51)48-28-30-57-32-34-59-37-43(53)49-29-31-58-33-35-60-38-44(54)55)50-42(52)24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-45(56)62-47(5,6)7/h41,48H,1,8-35,37-38H2,2-7H3,(H,49,53)(H,50,52)(H,54,55)
• InChIKey: WXPLZZRSFUCBRJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 197.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.21
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (CID 176516692) is 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is C=C(OC(C)(C)C)C(CCC(=C=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The InChIKey is WXPLZZRSFUCBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N3O12/c1-39(61-46(2,3)4)41(27-26-40(36-51)48-28-30-57-32-34-59-37-43(53)49-29-31-58-33-35-60-38-44(54)55)50-42(52)24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-45(56)62-47(5,6)7/h41,48H,1,8-35,37-38H2,2-7H3,(H,49,53)(H,50,52)(H,54,55).

What are the key properties of 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 884.21 g/mol, XLogP of 7.52, 42 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[2-[[6-[(2-methylpropan-2-yl)oxy]-5-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-1-oxohepta-1,6-dien-2-yl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 176516692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).