3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide

C32H60N2O8 — CID 157208345

About 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide

3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide (PubChem CID 157208345) has the molecular formula C32H60N2O8 and a molecular weight of 600.84 g/mol. Its IUPAC name is 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide
• PubChem CID: 157208345
• Molecular Formula: C32H60N2O8
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.43
• IUPAC Name: 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide
• SMILES: COCCOCCOCCOCCC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C(C)(C)C)C(C)C)CCC(C)(C)C
• InChI: InChI=1S/C32H60N2O8/c1-24(2)29(26(35)23-25(3)30(38)32(7,8)9)33-27(36)11-14-34(15-13-31(4,5)6)28(37)12-16-40-19-20-42-22-21-41-18-17-39-10/h24-25,29H,11-23H2,1-10H3,(H,33,36)/t25-,29+/m1/s1
• InChIKey: DLMUXUNHKVUAOY-IRPSRAIASA-N
• XLogP: 4.08
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide?

The IUPAC name of 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide (CID 157208345) is 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide.

What is the SMILES notation for 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide?

The canonical SMILES for 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide is COCCOCCOCCOCCC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C(C)(C)C)C(C)C)CCC(C)(C)C.

What is the InChIKey of 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide?

The InChIKey is DLMUXUNHKVUAOY-IRPSRAIASA-N. The full InChI is InChI=1S/C32H60N2O8/c1-24(2)29(26(35)23-25(3)30(38)32(7,8)9)33-27(36)11-14-34(15-13-31(4,5)6)28(37)12-16-40-19-20-42-22-21-41-18-17-39-10/h24-25,29H,11-23H2,1-10H3,(H,33,36)/t25-,29+/m1/s1.

What are the key properties of 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide?

3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide has a molecular weight of 600.84 g/mol, XLogP of 4.08, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dimethylbutyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]-N-[(3S,6R)-2,6,8,8-tetramethyl-4,7-dioxononan-3-yl]propanamide is sourced from PubChem (CID 157208345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).