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

C40H64N2O4 — CID 140998465

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

3-[2-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (PubChem CID 140998465) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 3-[2-[6-[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-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
• PubChem CID: 140998465
• Molecular Formula: C40H64N2O4
• Molecular Weight: 636.96 g/mol
• Exact Mass: 636.49
• IUPAC Name: 3-[2-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
• SMILES: CC(C)(C)c1cc(CCC(N)=O)c(CCCCCCc2c(CCC(N)=O)cc(C(C)(C)C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O
• InChI: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-25(19-21-31(41)43)27(33(35(29)45)39(7,8)9)17-15-13-14-16-18-28-26(20-22-32(42)44)24-30(38(4,5)6)36(46)34(28)40(10,11)12/h23-24,45-46H,13-22H2,1-12H3,(H2,41,43)(H2,42,44)
• InChIKey: IIHBIWLPPKVVST-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	8.47
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-[6-[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-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (CID 140998465) is 3-[2-[6-[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-[6-[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-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is CC(C)(C)c1cc(CCC(N)=O)c(CCCCCCc2c(CCC(N)=O)cc(C(C)(C)C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O.

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

The InChIKey is IIHBIWLPPKVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-37(2,3)29-23-25(19-21-31(41)43)27(33(35(29)45)39(7,8)9)17-15-13-14-16-18-28-26(20-22-32(42)44)24-30(38(4,5)6)36(46)34(28)40(10,11)12/h23-24,45-46H,13-22H2,1-12H3,(H2,41,43)(H2,42,44).

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

3-[2-[6-[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 8.47, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is sourced from PubChem (CID 140998465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).