N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide

C38H51N3O13 — CID 91507486

About N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide

N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide (PubChem CID 91507486) has the molecular formula C38H51N3O13 and a molecular weight of 757.83 g/mol. Its IUPAC name is N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide
• PubChem CID: 91507486
• Molecular Formula: C38H51N3O13
• Molecular Weight: 757.83 g/mol
• Exact Mass: 757.34
• IUPAC Name: N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide
• SMILES: CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(CC(=O)COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)Cc1ccccc1)N1CCCNC1
• InChI: InChI=1S/C38H51N3O13/c1-22(2)31(41-15-9-14-39-21-41)36(47)40-26(17-24-12-7-4-8-13-24)19-28(43)25(16-23-10-5-3-6-11-23)18-27(42)20-54-35-29(37(48,49)50)32(44)34(46)33(45)30(35)38(51,52)53/h3-8,10-13,22,25-26,28,31,39,43-46,48-53H,9,14-21H2,1-2H3,(H,40,47)
• InChIKey: WGQASBXQFRWOLY-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 272.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.83
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide?

The IUPAC name of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide (CID 91507486) is N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide.

What is the SMILES notation for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide?

The canonical SMILES for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide is CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(CC(=O)COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)Cc1ccccc1)N1CCCNC1.

What is the InChIKey of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide?

The InChIKey is WGQASBXQFRWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O13/c1-22(2)31(41-15-9-14-39-21-41)36(47)40-26(17-24-12-7-4-8-13-24)19-28(43)25(16-23-10-5-3-6-11-23)18-27(42)20-54-35-29(37(48,49)50)32(44)34(46)33(45)30(35)38(51,52)53/h3-8,10-13,22,25-26,28,31,39,43-46,48-53H,9,14-21H2,1-2H3,(H,40,47).

What are the key properties of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide?

N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide has a molecular weight of 757.83 g/mol, XLogP of -0.07, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide is sourced from PubChem (CID 91507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).