20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide

C46H87N3O10 — CID 158521151

About 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide

20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide (PubChem CID 158521151) has the molecular formula C46H87N3O10 and a molecular weight of 842.21 g/mol. Its IUPAC name is 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide.

Molecular Properties

• Compound Name: 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
• PubChem CID: 158521151
• Molecular Formula: C46H87N3O10
• Molecular Weight: 842.21 g/mol
• Exact Mass: 841.64
• IUPAC Name: 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
• SMILES: CNC(CCCCCC(=O)CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCCO)C(C)=O
• InChI: InChI=1S/C46H87N3O10/c1-41(51)44(47-2)28-20-18-19-25-42(52)26-23-30-48-46(55)40-59-38-35-56-33-24-27-43(53)39-58-37-36-57-34-31-49-45(54)29-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-32-50/h44,47,50H,3-40H2,1-2H3,(H,48,55)(H,49,54)
• InChIKey: IWCOFXVQVNFXPR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 178.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.21
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide?

The IUPAC name of 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide (CID 158521151) is 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide.

What is the SMILES notation for 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide?

The canonical SMILES for 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide is CNC(CCCCCC(=O)CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCCO)C(C)=O.

What is the InChIKey of 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide?

The InChIKey is IWCOFXVQVNFXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N3O10/c1-41(51)44(47-2)28-20-18-19-25-42(52)26-23-30-48-46(55)40-59-38-35-56-33-24-27-43(53)39-58-37-36-57-34-31-49-45(54)29-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-32-50/h44,47,50H,3-40H2,1-2H3,(H,48,55)(H,49,54).

What are the key properties of 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide?

20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide has a molecular weight of 842.21 g/mol, XLogP of 7.13, 48 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide is sourced from PubChem (CID 158521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).