3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide

C40H64N2O4 — CID 141359074

About 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide

3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (PubChem CID 141359074) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
• PubChem CID: 141359074
• Molecular Formula: C40H64N2O4
• Molecular Weight: 636.96 g/mol
• Exact Mass: 636.49
• IUPAC Name: 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
• SMILES: CCCCCC(c1c(CCC(N)=O)cc(C(C)(C)C)c(O)c1C(C)(C)C)c1c(CCC(N)=O)cc(C(C)(C)C)c(O)c1C(C)(C)C
• InChI: InChI=1S/C40H64N2O4/c1-14-15-16-17-26(31-24(18-20-29(41)43)22-27(37(2,3)4)35(45)33(31)39(8,9)10)32-25(19-21-30(42)44)23-28(38(5,6)7)36(46)34(32)40(11,12)13/h22-23,26,45-46H,14-21H2,1-13H3,(H2,41,43)(H2,42,44)
• InChIKey: CLAVRJHHCXOKFM-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	8.84
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 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?

The IUPAC name of 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (CID 141359074) is 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide.

What is the SMILES notation for 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?

The canonical SMILES for 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is CCCCCC(c1c(CCC(N)=O)cc(C(C)(C)C)c(O)c1C(C)(C)C)c1c(CCC(N)=O)cc(C(C)(C)C)c(O)c1C(C)(C)C.

What is the InChIKey of 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?

The InChIKey is CLAVRJHHCXOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-14-15-16-17-26(31-24(18-20-29(41)43)22-27(37(2,3)4)35(45)33(31)39(8,9)10)32-25(19-21-30(42)44)23-28(38(5,6)7)36(46)34(32)40(11,12)13/h22-23,26,45-46H,14-21H2,1-13H3,(H2,41,43)(H2,42,44).

What are the key properties of 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?

3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide has a molecular weight of 636.96 g/mol, XLogP of 8.84, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is sourced from PubChem (CID 141359074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).