8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide

C47H87N3O20S — CID 157386635

About 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide

8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide (PubChem CID 157386635) has the molecular formula C47H87N3O20S and a molecular weight of 1046.28 g/mol. Its IUPAC name is 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide.

Molecular Properties

• Compound Name: 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
• PubChem CID: 157386635
• Molecular Formula: C47H87N3O20S
• Molecular Weight: 1046.28 g/mol
• Exact Mass: 1045.56
• IUPAC Name: 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
• SMILES: CCC(CO)OC(CCC(=O)CCCC(=O)NCCSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)C1=O)OC
• InChI: InChI=1S/C47H87N3O20S/c1-4-41(39-51)70-46(57-3)9-8-40(52)6-5-7-44(54)49-11-37-71-42-38-45(55)50(47(42)56)12-14-59-16-18-61-20-22-63-24-26-65-28-30-67-32-34-69-36-35-68-33-31-66-29-27-64-25-23-62-21-19-60-17-15-58-13-10-43(53)48-2/h41-42,46,51H,4-39H2,1-3H3,(H,48,53)(H,49,54)
• InChIKey: JHEQFBYNQFCZQJ-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 262.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.28
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide?

The IUPAC name of 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide (CID 157386635) is 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide.

What is the SMILES notation for 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide?

The canonical SMILES for 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide is CCC(CO)OC(CCC(=O)CCCC(=O)NCCSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)C1=O)OC.

What is the InChIKey of 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide?

The InChIKey is JHEQFBYNQFCZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87N3O20S/c1-4-41(39-51)70-46(57-3)9-8-40(52)6-5-7-44(54)49-11-37-71-42-38-45(55)50(47(42)56)12-14-59-16-18-61-20-22-63-24-26-65-28-30-67-32-34-69-36-35-68-33-31-66-29-27-64-25-23-62-21-19-60-17-15-58-13-10-43(53)48-2/h41-42,46,51H,4-39H2,1-3H3,(H,48,53)(H,49,54).

What are the key properties of 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide?

8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide has a molecular weight of 1046.28 g/mol, XLogP of 0.58, 55 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide is sourced from PubChem (CID 157386635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).