2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide

C21H39N3O9 — CID 167068659

About 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide

2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide (PubChem CID 167068659) has the molecular formula C21H39N3O9 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide
• PubChem CID: 167068659
• Molecular Formula: C21H39N3O9
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.27
• IUPAC Name: 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide
• SMILES: CC(=O)NC1C(OCOCC(=O)NCC(C)(C)CC(C)(C)NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C21H39N3O9/c1-12(26)23-16-18(30)17(29)14(7-25)33-19(16)32-11-31-8-15(28)22-10-20(3,4)9-21(5,6)24-13(2)27/h14,16-19,25,29-30H,7-11H2,1-6H3,(H,22,28)(H,23,26)(H,24,27)
• InChIKey: PTVPFFCCFUGFFW-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 175.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide?

The IUPAC name of 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide (CID 167068659) is 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide.

What is the SMILES notation for 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide?

The canonical SMILES for 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide is CC(=O)NC1C(OCOCC(=O)NCC(C)(C)CC(C)(C)NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide?

The InChIKey is PTVPFFCCFUGFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O9/c1-12(26)23-16-18(30)17(29)14(7-25)33-19(16)32-11-31-8-15(28)22-10-20(3,4)9-21(5,6)24-13(2)27/h14,16-19,25,29-30H,7-11H2,1-6H3,(H,22,28)(H,23,26)(H,24,27).

What are the key properties of 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide?

2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide has a molecular weight of 477.56 g/mol, XLogP of -1.63, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]-N-(4-acetamido-2,2,4-trimethylpentyl)acetamide is sourced from PubChem (CID 167068659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).