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

C41H49N3O5 — CID 6694875

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

6-acetamido-N-[[3-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 6694875) has the molecular formula C41H49N3O5 and a molecular weight of 663.86 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[3-[(2S,4S,6R)-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-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 6694875
• Molecular Formula: C41H49N3O5
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.37
• IUPAC Name: 6-acetamido-N-[[3-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(C)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C41H49N3O5/c1-30(46)42-22-8-4-7-17-40(47)43-26-33-13-9-14-35(23-33)36-15-10-16-37(24-36)41-48-38(28-44(2)27-31-11-5-3-6-12-31)25-39(49-41)34-20-18-32(29-45)19-21-34/h3,5-6,9-16,18-21,23-24,38-39,41,45H,4,7-8,17,22,25-29H2,1-2H3,(H,42,46)(H,43,47)/t38-,39+,41+/m0/s1
• InChIKey: HXLBTHLWDPSUJC-USBBMYKGSA-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-[3-[(2S,4S,6R)-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-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 6694875) is 6-acetamido-N-[[3-[3-[(2S,4S,6R)-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-[3-[(2S,4S,6R)-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-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(C)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is HXLBTHLWDPSUJC-USBBMYKGSA-N. The full InChI is InChI=1S/C41H49N3O5/c1-30(46)42-22-8-4-7-17-40(47)43-26-33-13-9-14-35(23-33)36-15-10-16-37(24-36)41-48-38(28-44(2)27-31-11-5-3-6-12-31)25-39(49-41)34-20-18-32(29-45)19-21-34/h3,5-6,9-16,18-21,23-24,38-39,41,45H,4,7-8,17,22,25-29H2,1-2H3,(H,42,46)(H,43,47)/t38-,39+,41+/m0/s1.

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

6-acetamido-N-[[3-[3-[(2S,4S,6R)-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-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6694875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).