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

C49H73N3O5 — CID 6703889

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

6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 6703889) has the molecular formula C49H73N3O5 and a molecular weight of 784.14 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 6703889
• Molecular Formula: C49H73N3O5
• Molecular Weight: 784.14 g/mol
• Exact Mass: 783.56
• IUPAC Name: 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCCNC(C)=O)c3)c2)O1
• InChI: InChI=1S/C49H73N3O5/c1-4-6-8-10-12-17-31-52(32-18-13-11-9-7-5-2)37-46-35-47(42-28-26-40(38-53)27-29-42)57-49(56-46)45-24-20-23-44(34-45)43-22-19-21-41(33-43)36-51-48(55)25-15-14-16-30-50-39(3)54/h19-24,26-29,33-34,46-47,49,53H,4-18,25,30-32,35-38H2,1-3H3,(H,50,54)(H,51,55)/t46-,47+,49+/m1/s1
• InChIKey: DZVBOZHRVIFCHW-CUCDLIAJSA-N
• XLogP: 10.73
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.14
LogP ≤ 5	10.73
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-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 6703889) is 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)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-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCCNC(C)=O)c3)c2)O1.

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

The InChIKey is DZVBOZHRVIFCHW-CUCDLIAJSA-N. The full InChI is InChI=1S/C49H73N3O5/c1-4-6-8-10-12-17-31-52(32-18-13-11-9-7-5-2)37-46-35-47(42-28-26-40(38-53)27-29-42)57-49(56-46)45-24-20-23-44(34-45)43-22-19-21-41(33-43)36-51-48(55)25-15-14-16-30-50-39(3)54/h19-24,26-29,33-34,46-47,49,53H,4-18,25,30-32,35-38H2,1-3H3,(H,50,54)(H,51,55)/t46-,47+,49+/m1/s1.

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

6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 784.14 g/mol, XLogP of 10.73, 28 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-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6703889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).