N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid

C42H76N2O20 — CID 158638032

About N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid

N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid (PubChem CID 158638032) has the molecular formula C42H76N2O20 and a molecular weight of 929.06 g/mol. Its IUPAC name is N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid
• PubChem CID: 158638032
• Molecular Formula: C42H76N2O20
• Molecular Weight: 929.06 g/mol
• Exact Mass: 928.50
• IUPAC Name: N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid
• SMILES: CCC(CO)OC(CCC(=O)CCCC(=O)NCCOCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CO)OC.CCC(COC(=O)CCCC(=O)O)OC(CO)OC
• InChI: InChI=1S/C23H38N2O9.C12H22O7.C7H16O4/c1-3-19(17-26)34-23(31-2)10-7-18(27)5-4-6-20(28)24-11-13-32-15-16-33-14-12-25-21(29)8-9-22(25)30;1-3-9(19-12(7-13)17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h8-9,19,23,26H,3-7,10-17H2,1-2H3,(H,24,28);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3
• InChIKey: IAABQZGOOHQSKY-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 301.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.06
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid?

The IUPAC name of N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid (CID 158638032) is N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid.

What is the SMILES notation for N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid?

The canonical SMILES for N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid is CCC(CO)OC(CCC(=O)CCCC(=O)NCCOCCOCCN1C(=O)C=CC1=O)OC.CCC(CO)OC(CO)OC.CCC(COC(=O)CCCC(=O)O)OC(CO)OC.

What is the InChIKey of N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid?

The InChIKey is IAABQZGOOHQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O9.C12H22O7.C7H16O4/c1-3-19(17-26)34-23(31-2)10-7-18(27)5-4-6-20(28)24-11-13-32-15-16-33-14-12-25-21(29)8-9-22(25)30;1-3-9(19-12(7-13)17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h8-9,19,23,26H,3-7,10-17H2,1-2H3,(H,24,28);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3.

What are the key properties of N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid?

N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid has a molecular weight of 929.06 g/mol, XLogP of 0.62, 38 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid is sourced from PubChem (CID 158638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).