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

C38H49N3O13 — CID 91577307

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

N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide (PubChem CID 91577307) has the molecular formula C38H49N3O13 and a molecular weight of 755.82 g/mol. Its IUPAC name is N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
• PubChem CID: 91577307
• Molecular Formula: C38H49N3O13
• Molecular Weight: 755.82 g/mol
• Exact Mass: 755.33
• IUPAC Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
• SMILES: Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(NC(=O)C(C(C)C)N1C(=O)NC(O)(O)C(O)(O)C1(O)O)C(O)(O)c1ccccc1
• InChI: InChI=1S/C38H49N3O13/c1-22(2)31(41-34(45)40-37(50,51)36(48,49)38(41,52)53)33(44)39-30(35(46,47)27-16-9-6-10-17-27)20-29(43)26(18-25-14-7-5-8-15-25)19-28(42)21-54-32-23(3)12-11-13-24(32)4/h5-17,22,26,29-31,43,46-53H,18-21H2,1-4H3,(H,39,44)(H,40,45)
• InChIKey: YCPALROHNAAGKD-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 269.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.82
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide?

The IUPAC name of N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide (CID 91577307) is N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide.

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

The canonical SMILES for N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide is Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(NC(=O)C(C(C)C)N1C(=O)NC(O)(O)C(O)(O)C1(O)O)C(O)(O)c1ccccc1.

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

The InChIKey is YCPALROHNAAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O13/c1-22(2)31(41-34(45)40-37(50,51)36(48,49)38(41,52)53)33(44)39-30(35(46,47)27-16-9-6-10-17-27)20-29(43)26(18-25-14-7-5-8-15-25)19-28(42)21-54-32-23(3)12-11-13-24(32)4/h5-17,22,26,29-31,43,46-53H,18-21H2,1-4H3,(H,39,44)(H,40,45).

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

N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide has a molecular weight of 755.82 g/mol, XLogP of -0.42, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide is sourced from PubChem (CID 91577307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).