3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide

C43H70N2O4 — CID 166065299

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide (PubChem CID 166065299) has the molecular formula C43H70N2O4 and a molecular weight of 679.04 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide
• PubChem CID: 166065299
• Molecular Formula: C43H70N2O4
• Molecular Weight: 679.04 g/mol
• Exact Mass: 678.53
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide
• SMILES: CC(C)CC(C)CC(C)(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C43H70N2O4/c1-27(2)21-28(3)26-43(16,44-35(46)19-17-29-22-31(39(4,5)6)37(48)32(23-29)40(7,8)9)45-36(47)20-18-30-24-33(41(10,11)12)38(49)34(25-30)42(13,14)15/h22-25,27-28,48-49H,17-21,26H2,1-16H3,(H,44,46)(H,45,47)
• InChIKey: PRMPZHNKDQZAQF-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.04
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide (CID 166065299) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide.

What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide?

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide is CC(C)CC(C)CC(C)(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide?

The InChIKey is PRMPZHNKDQZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O4/c1-27(2)21-28(3)26-43(16,44-35(46)19-17-29-22-31(39(4,5)6)37(48)32(23-29)40(7,8)9)45-36(47)20-18-30-24-33(41(10,11)12)38(49)34(25-30)42(13,14)15/h22-25,27-28,48-49H,17-21,26H2,1-16H3,(H,44,46)(H,45,47).

What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide?

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide has a molecular weight of 679.04 g/mol, XLogP of 9.87, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-4,6-dimethylheptan-2-yl]propanamide is sourced from PubChem (CID 166065299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).