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

C47H59N3O4 — CID 6681199

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

N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 6681199) has the molecular formula C47H59N3O4 and a molecular weight of 730.01 g/mol. Its IUPAC name is N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 6681199
• Molecular Formula: C47H59N3O4
• Molecular Weight: 730.01 g/mol
• Exact Mass: 729.45
• IUPAC Name: N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C47H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-44(52)49-40-24-20-23-39(32-40)47-53-43(33-50-35-48-41-25-18-19-26-42(41)50)45(37-21-15-14-16-22-37)46(54-47)38-30-28-36(34-51)29-31-38/h14-16,18-26,28-32,35,43,45-47,51H,2-13,17,27,33-34H2,1H3,(H,49,52)/t43-,45-,46+,47?/m1/s1
• InChIKey: LMEGMCQRZBQIFQ-SDMSIDBZSA-N
• XLogP: 11.59
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.01
LogP ≤ 5	11.59
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-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The IUPAC name of N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 6681199) is N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide.

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

The canonical SMILES for N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is LMEGMCQRZBQIFQ-SDMSIDBZSA-N. The full InChI is InChI=1S/C47H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-44(52)49-40-24-20-23-39(32-40)47-53-43(33-50-35-48-41-25-18-19-26-42(41)50)45(37-21-15-14-16-22-37)46(54-47)38-30-28-36(34-51)29-31-38/h14-16,18-26,28-32,35,43,45-47,51H,2-13,17,27,33-34H2,1H3,(H,49,52)/t43-,45-,46+,47?/m1/s1.

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

N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 730.01 g/mol, XLogP of 11.59, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 6681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).