N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide

C42H84N6O8 — CID 162478353

About N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide

N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide (PubChem CID 162478353) has the molecular formula C42H84N6O8 and a molecular weight of 801.17 g/mol. Its IUPAC name is N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
• PubChem CID: 162478353
• Molecular Formula: C42H84N6O8
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.64
• IUPAC Name: N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
• SMILES: CCCCCCCCCCCCNOCCOCC(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCC)C(=O)NCCN
• InChI: InChI=1S/C42H84N6O8/c1-3-5-7-9-11-13-15-17-19-22-28-47-56-35-34-55-37-41(51)48-38(42(52)46-29-26-43)24-21-23-27-44-40(50)36-54-33-32-53-31-30-45-39(49)25-20-18-16-14-12-10-8-6-4-2/h38,47H,3-37,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,52)(H,48,51)
• InChIKey: SLCNZYPVQKLRIM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 191.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide?

The IUPAC name of N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide (CID 162478353) is N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide.

What is the SMILES notation for N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide?

The canonical SMILES for N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide is CCCCCCCCCCCCNOCCOCC(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCC)C(=O)NCCN.

What is the InChIKey of N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide?

The InChIKey is SLCNZYPVQKLRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N6O8/c1-3-5-7-9-11-13-15-17-19-22-28-47-56-35-34-55-37-41(51)48-38(42(52)46-29-26-43)24-21-23-27-44-40(50)36-54-33-32-53-31-30-45-39(49)25-20-18-16-14-12-10-8-6-4-2/h38,47H,3-37,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,52)(H,48,51).

What are the key properties of N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide?

N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide has a molecular weight of 801.17 g/mol, XLogP of 5.36, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide is sourced from PubChem (CID 162478353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).