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

C51H70N2O5 — CID 89077882

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

N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (PubChem CID 89077882) has the molecular formula C51H70N2O5 and a molecular weight of 791.13 g/mol. Its IUPAC name is N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
• PubChem CID: 89077882
• Molecular Formula: C51H70N2O5
• Molecular Weight: 791.13 g/mol
• Exact Mass: 790.53
• IUPAC Name: N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
• SMILES: CC(C)(C)c1cc(Cc2cc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc2O)cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
• InChI: InChI=1S/C51H70N2O5/c1-47(2,3)35-23-33(24-37(30-35)53-44(56)21-17-32-27-40(50(10,11)12)46(58)41(28-32)51(13,14)15)22-34-29-36(18-19-42(34)54)52-43(55)20-16-31-25-38(48(4,5)6)45(57)39(26-31)49(7,8)9/h18-19,23-30,54,57-58H,16-17,20-22H2,1-15H3,(H,52,55)(H,53,56)
• InChIKey: LKKNFGLQTGREHT-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.13
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?

The IUPAC name of N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (CID 89077882) is N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.

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

The canonical SMILES for N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is CC(C)(C)c1cc(Cc2cc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc2O)cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.

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

The InChIKey is LKKNFGLQTGREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N2O5/c1-47(2,3)35-23-33(24-37(30-35)53-44(56)21-17-32-27-40(50(10,11)12)46(58)41(28-32)51(13,14)15)22-34-29-36(18-19-42(34)54)52-43(55)20-16-31-25-38(48(4,5)6)45(57)39(26-31)49(7,8)9/h18-19,23-30,54,57-58H,16-17,20-22H2,1-15H3,(H,52,55)(H,53,56).

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

N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide has a molecular weight of 791.13 g/mol, XLogP of 12.02, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is sourced from PubChem (CID 89077882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).