6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

C41H49N3O5 — CID 4614347

About 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 4614347) has the molecular formula C41H49N3O5 and a molecular weight of 663.86 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 4614347
• Molecular Formula: C41H49N3O5
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.37
• IUPAC Name: 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H49N3O5/c1-30(46)42-23-8-4-7-14-40(47)43-26-33-12-9-13-37(24-33)34-19-21-36(22-20-34)41-48-38(28-44(2)27-31-10-5-3-6-11-31)25-39(49-41)35-17-15-32(29-45)16-18-35/h3,5-6,9-13,15-22,24,38-39,41,45H,4,7-8,14,23,25-29H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: HORKWRCUVJCOMF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
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 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 4614347) is 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN(C)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The InChIKey is HORKWRCUVJCOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O5/c1-30(46)42-23-8-4-7-14-40(47)43-26-33-12-9-13-37(24-33)34-19-21-36(22-20-34)41-48-38(28-44(2)27-31-10-5-3-6-11-31)25-39(49-41)35-17-15-32(29-45)16-18-35/h3,5-6,9-13,15-22,24,38-39,41,45H,4,7-8,14,23,25-29H2,1-2H3,(H,42,46)(H,43,47).

What are the key properties of 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 663.86 g/mol, XLogP of 6.84, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 4614347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).