N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide

C22H42N2O8 — CID 164838795

About N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide

N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide (PubChem CID 164838795) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide.

Molecular Properties

• Compound Name: N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
• PubChem CID: 164838795
• Molecular Formula: C22H42N2O8
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.29
• IUPAC Name: N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCOCC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H42N2O8/c1-15(26)24-18-20(29)19(28)16(13-25)32-21(18)31-11-8-6-5-7-10-23-17(27)9-12-30-14-22(2,3)4/h16,18-21,25,28-29H,5-14H2,1-4H3,(H,23,27)(H,24,26)/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: KARJNRQCXGHEAR-QNDFHXLGSA-N
• XLogP: 0.08
• TPSA: 146.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide?

The IUPAC name of N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide (CID 164838795) is N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide.

What is the SMILES notation for N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide?

The canonical SMILES for N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCOCC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide?

The InChIKey is KARJNRQCXGHEAR-QNDFHXLGSA-N. The full InChI is InChI=1S/C22H42N2O8/c1-15(26)24-18-20(29)19(28)16(13-25)32-21(18)31-11-8-6-5-7-10-23-17(27)9-12-30-14-22(2,3)4/h16,18-21,25,28-29H,5-14H2,1-4H3,(H,23,27)(H,24,26)/t16-,18-,19+,20-,21-/m1/s1.

What are the key properties of N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide?

N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide has a molecular weight of 462.58 g/mol, XLogP of 0.08, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide is sourced from PubChem (CID 164838795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).