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

C40H56N2O4 — CID 18941460

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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide (PubChem CID 18941460) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
• PubChem CID: 18941460
• Molecular Formula: C40H56N2O4
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.42
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
• SMILES: CC(C)(C)c1cc(CCC(=O)Nc2ccccc2NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C40H56N2O4/c1-37(2,3)27-21-25(22-28(35(27)45)38(4,5)6)17-19-33(43)41-31-15-13-14-16-32(31)42-34(44)20-18-26-23-29(39(7,8)9)36(46)30(24-26)40(10,11)12/h13-16,21-24,45-46H,17-20H2,1-12H3,(H,41,43)(H,42,44)
• InChIKey: JJHYXUZEVXDXFU-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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]phenyl]propanamide?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide (CID 18941460) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide.

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

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide is CC(C)(C)c1cc(CCC(=O)Nc2ccccc2NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

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

The InChIKey is JJHYXUZEVXDXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O4/c1-37(2,3)27-21-25(22-28(35(27)45)38(4,5)6)17-19-33(43)41-31-15-13-14-16-32(31)42-34(44)20-18-26-23-29(39(7,8)9)36(46)30(24-26)40(10,11)12/h13-16,21-24,45-46H,17-20H2,1-12H3,(H,41,43)(H,42,44).

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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide has a molecular weight of 628.90 g/mol, XLogP of 9.43, 8 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]phenyl]propanamide is sourced from PubChem (CID 18941460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).