N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C48H61N3O4 — CID 6680869

About N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 6680869) has the molecular formula C48H61N3O4 and a molecular weight of 744.03 g/mol. Its IUPAC name is N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 6680869
• Molecular Formula: C48H61N3O4
• Molecular Weight: 744.03 g/mol
• Exact Mass: 743.47
• IUPAC Name: N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C48H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-45(53)49-33-37-25-31-41(32-26-37)48-54-44(34-51-36-50-42-22-18-19-23-43(42)51)46(39-20-15-14-16-21-39)47(55-48)40-29-27-38(35-52)28-30-40/h14-16,18-23,25-32,36,44,46-48,52H,2-13,17,24,33-35H2,1H3,(H,49,53)/t44-,46-,47+,48?/m1/s1
• InChIKey: JRAQRHHVGBULIZ-UMIFQLSFSA-N
• XLogP: 11.27
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.03
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 6680869) is N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

What is the SMILES notation for N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The canonical SMILES for N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The InChIKey is JRAQRHHVGBULIZ-UMIFQLSFSA-N. The full InChI is InChI=1S/C48H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-45(53)49-33-37-25-31-41(32-26-37)48-54-44(34-51-36-50-42-22-18-19-23-43(42)51)46(39-20-15-14-16-21-39)47(55-48)40-29-27-38(35-52)28-30-40/h14-16,18-23,25-32,36,44,46-48,52H,2-13,17,24,33-35H2,1H3,(H,49,53)/t44-,46-,47+,48?/m1/s1.

What are the key properties of N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 744.03 g/mol, XLogP of 11.27, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 6680869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).