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

C43H69N3O5 — CID 6703823

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

6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6703823) has the molecular formula C43H69N3O5 and a molecular weight of 708.04 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 6703823
• Molecular Formula: C43H69N3O5
• Molecular Weight: 708.04 g/mol
• Exact Mass: 707.52
• IUPAC Name: 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCNC(C)=O)cc2)O1
• InChI: InChI=1S/C43H69N3O5/c1-4-6-8-10-12-17-29-46(30-18-13-11-9-7-5-2)33-40-31-41(38-24-22-37(34-47)23-25-38)51-43(50-40)39-26-20-36(21-27-39)32-45-42(49)19-15-14-16-28-44-35(3)48/h20-27,40-41,43,47H,4-19,28-34H2,1-3H3,(H,44,48)(H,45,49)/t40-,41+,43+/m1/s1
• InChIKey: ZTAPRPFYWZHAPU-JWZYOJHJSA-N
• XLogP: 9.06
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.04
LogP ≤ 5	9.06
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-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6703823) is 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

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

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

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

The InChIKey is ZTAPRPFYWZHAPU-JWZYOJHJSA-N. The full InChI is InChI=1S/C43H69N3O5/c1-4-6-8-10-12-17-29-46(30-18-13-11-9-7-5-2)33-40-31-41(38-24-22-37(34-47)23-25-38)51-43(50-40)39-26-20-36(21-27-39)32-45-42(49)19-15-14-16-28-44-35(3)48/h20-27,40-41,43,47H,4-19,28-34H2,1-3H3,(H,44,48)(H,45,49)/t40-,41+,43+/m1/s1.

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

6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 708.04 g/mol, XLogP of 9.06, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6703823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).