2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide

C40H60N2O6 — CID 88842706

About 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide

2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide (PubChem CID 88842706) has the molecular formula C40H60N2O6 and a molecular weight of 664.93 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide
• PubChem CID: 88842706
• Molecular Formula: C40H60N2O6
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.45
• IUPAC Name: 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide
• SMILES: CC(C)(C)c1cc(CCC=O)cc(C(C)(C)C(=O)NCCCCCCNC(=O)C(C)(C)c2cc(CCC=O)cc(C(C)(C)C)c2O)c1O
• InChI: InChI=1S/C40H60N2O6/c1-37(2,3)29-23-27(17-15-21-43)25-31(33(29)45)39(7,8)35(47)41-19-13-11-12-14-20-42-36(48)40(9,10)32-26-28(18-16-22-44)24-30(34(32)46)38(4,5)6/h21-26,45-46H,11-20H2,1-10H3,(H,41,47)(H,42,48)
• InChIKey: HEDVJAKRWAQDDV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide?

The IUPAC name of 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide (CID 88842706) is 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide.

What is the SMILES notation for 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide?

The canonical SMILES for 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide is CC(C)(C)c1cc(CCC=O)cc(C(C)(C)C(=O)NCCCCCCNC(=O)C(C)(C)c2cc(CCC=O)cc(C(C)(C)C)c2O)c1O.

What is the InChIKey of 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide?

The InChIKey is HEDVJAKRWAQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O6/c1-37(2,3)29-23-27(17-15-21-43)25-31(33(29)45)39(7,8)35(47)41-19-13-11-12-14-20-42-36(48)40(9,10)32-26-28(18-16-22-44)24-30(34(32)46)38(4,5)6/h21-26,45-46H,11-20H2,1-10H3,(H,41,47)(H,42,48).

What are the key properties of 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide?

2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide has a molecular weight of 664.93 g/mol, XLogP of 7.00, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide is sourced from PubChem (CID 88842706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).