N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide

C36H45N3O12 — CID 90935258

About N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide

N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide (PubChem CID 90935258) has the molecular formula C36H45N3O12 and a molecular weight of 711.77 g/mol. Its IUPAC name is N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide
• PubChem CID: 90935258
• Molecular Formula: C36H45N3O12
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.30
• IUPAC Name: N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide
• SMILES: Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(NC(=O)C(C)N1CCCNC1=O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O
• InChI: InChI=1S/C36H45N3O12/c1-19-9-7-10-20(2)33(19)51-18-24(40)16-23(15-22-11-5-4-6-12-22)25(41)17-26(38-34(47)21(3)39-14-8-13-37-35(39)48)36(49,50)27-28(42)30(44)32(46)31(45)29(27)43/h4-7,9-12,21,23,25-26,41-46,49-50H,8,13-18H2,1-3H3,(H,37,48)(H,38,47)
• InChIKey: GJFDZHMZUNQUQU-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 249.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide?

The IUPAC name of N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide (CID 90935258) is N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide.

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

The canonical SMILES for N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide is Cc1cccc(C)c1OCC(=O)CC(Cc1ccccc1)C(O)CC(NC(=O)C(C)N1CCCNC1=O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O.

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

The InChIKey is GJFDZHMZUNQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O12/c1-19-9-7-10-20(2)33(19)51-18-24(40)16-23(15-22-11-5-4-6-12-22)25(41)17-26(38-34(47)21(3)39-14-8-13-37-35(39)48)36(49,50)27-28(42)30(44)32(46)31(45)29(27)43/h4-7,9-12,21,23,25-26,41-46,49-50H,8,13-18H2,1-3H3,(H,37,48)(H,38,47).

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

N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 711.77 g/mol, XLogP of 1.91, 15 rotatable bonds, 10 hydrogen bond donors, and 12 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-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 90935258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).