N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide

C35H43N3O11 — CID 91330206

About N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide

N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide (PubChem CID 91330206) has the molecular formula C35H43N3O11 and a molecular weight of 681.74 g/mol. Its IUPAC name is N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide
• PubChem CID: 91330206
• Molecular Formula: C35H43N3O11
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.29
• IUPAC Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide
• SMILES: Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)CN1C(=O)NC(O)(O)C(O)(O)C1(O)O
• InChI: InChI=1S/C35H43N3O11/c1-22-10-9-11-23(2)31(22)49-21-28(39)18-26(16-24-12-5-3-6-13-24)29(40)19-27(17-25-14-7-4-8-15-25)36-30(41)20-38-32(42)37-34(45,46)33(43,44)35(38,47)48/h3-15,26-27,29,40,43-48H,16-21H2,1-2H3,(H,36,41)(H,37,42)
• InChIKey: BYWOOLUJKWYJJS-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 229.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide?

The IUPAC name of N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide (CID 91330206) is N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide.

What is the SMILES notation for N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide?

The canonical SMILES for N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide is Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)CN1C(=O)NC(O)(O)C(O)(O)C1(O)O.

What is the InChIKey of N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide?

The InChIKey is BYWOOLUJKWYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O11/c1-22-10-9-11-23(2)31(22)49-21-28(39)18-26(16-24-12-5-3-6-13-24)29(40)19-27(17-25-14-7-4-8-15-25)36-30(41)20-38-32(42)37-34(45,46)33(43,44)35(38,47)48/h3-15,26-27,29,40,43-48H,16-21H2,1-2H3,(H,36,41)(H,37,42).

What are the key properties of N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide?

N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide has a molecular weight of 681.74 g/mol, XLogP of -0.04, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide is sourced from PubChem (CID 91330206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).