2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide

C40H64N2O4 — CID 139948412

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide

2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide (PubChem CID 139948412) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide
• PubChem CID: 139948412
• Molecular Formula: C40H64N2O4
• Molecular Weight: 636.96 g/mol
• Exact Mass: 636.49
• IUPAC Name: 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide
• SMILES: CC(C)(C)c1cc(C(C)(C)C(=O)NCCCCNC(=O)C(C)(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C40H64N2O4/c1-35(2,3)27-21-25(22-28(31(27)43)36(4,5)6)39(13,14)33(45)41-19-17-18-20-42-34(46)40(15,16)26-23-29(37(7,8)9)32(44)30(24-26)38(10,11)12/h21-24,43-44H,17-20H2,1-16H3,(H,41,45)(H,42,46)
• InChIKey: IETLJTUHZTZKHC-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide?

The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide (CID 139948412) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide.

What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide?

The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide is CC(C)(C)c1cc(C(C)(C)C(=O)NCCCCNC(=O)C(C)(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide?

The InChIKey is IETLJTUHZTZKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-35(2,3)27-21-25(22-28(31(27)43)36(4,5)6)39(13,14)33(45)41-19-17-18-20-42-34(46)40(15,16)26-23-29(37(7,8)9)32(44)30(24-26)38(10,11)12/h21-24,43-44H,17-20H2,1-16H3,(H,41,45)(H,42,46).

What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide?

2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide has a molecular weight of 636.96 g/mol, XLogP of 8.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoyl]amino]butyl]-2-methylpropanamide is sourced from PubChem (CID 139948412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).