N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide

C44H83N3O9 — CID 159758905

About N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide

N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide (PubChem CID 159758905) has the molecular formula C44H83N3O9 and a molecular weight of 798.16 g/mol. Its IUPAC name is N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide
• PubChem CID: 159758905
• Molecular Formula: C44H83N3O9
• Molecular Weight: 798.16 g/mol
• Exact Mass: 797.61
• IUPAC Name: N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)NCCOCCOCCCC(=O)CCOCCOCCCC(=O)C(CCCNC(=O)CC(C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C44H83N3O9/c1-6-7-8-9-10-11-12-13-14-15-16-23-42(50)46-26-30-56-34-32-53-27-18-20-39(48)24-29-55-33-31-54-28-19-22-41(49)40(47-44(52)36-38(4)5)21-17-25-45-43(51)35-37(2)3/h37-38,40H,6-36H2,1-5H3,(H,45,51)(H,46,50)(H,47,52)
• InChIKey: GUDAZCVZLOCHCS-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.16
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide?

The IUPAC name of N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide (CID 159758905) is N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide.

What is the SMILES notation for N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide?

The canonical SMILES for N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCCOCCOCCCC(=O)CCOCCOCCCC(=O)C(CCCNC(=O)CC(C)C)NC(=O)CC(C)C.

What is the InChIKey of N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide?

The InChIKey is GUDAZCVZLOCHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N3O9/c1-6-7-8-9-10-11-12-13-14-15-16-23-42(50)46-26-30-56-34-32-53-27-18-20-39(48)24-29-55-33-31-54-28-19-22-41(49)40(47-44(52)36-38(4)5)21-17-25-45-43(51)35-37(2)3/h37-38,40H,6-36H2,1-5H3,(H,45,51)(H,46,50)(H,47,52).

What are the key properties of N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide?

N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide has a molecular weight of 798.16 g/mol, XLogP of 7.43, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[6-[2-[5,8-bis(3-methylbutanoylamino)-4-oxooctoxy]ethoxy]-4-oxohexoxy]ethoxy]ethyl]tetradecanamide is sourced from PubChem (CID 159758905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).