tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate

C41H81N3O7 — CID 67919269

About tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate

tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate (PubChem CID 67919269) has the molecular formula C41H81N3O7 and a molecular weight of 728.11 g/mol. Its IUPAC name is tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate.

Molecular Properties

• Compound Name: tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate
• PubChem CID: 67919269
• Molecular Formula: C41H81N3O7
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.61
• IUPAC Name: tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)CN
• InChI: InChI=1S/C41H81N3O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-44(40-37(43-36(46)33-42)39(48)38(47)35(34-45)51-40)41(49)50-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35,37-40,45,47-48H,3-34,42H2,1-2H3,(H,43,46)/t35-,37-,38+,39-,40-/m1/s1
• InChIKey: WEGPRBCYRYMQEG-HRSAFRLBSA-N
• XLogP: 8.27
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	8.27
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 tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate?

The IUPAC name of tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate (CID 67919269) is tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate.

What is the SMILES notation for tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate?

The canonical SMILES for tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)CN.

What is the InChIKey of tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate?

The InChIKey is WEGPRBCYRYMQEG-HRSAFRLBSA-N. The full InChI is InChI=1S/C41H81N3O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-44(40-37(43-36(46)33-42)39(48)38(47)35(34-45)51-40)41(49)50-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35,37-40,45,47-48H,3-34,42H2,1-2H3,(H,43,46)/t35-,37-,38+,39-,40-/m1/s1.

What are the key properties of tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate?

tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate has a molecular weight of 728.11 g/mol, XLogP of 8.27, 34 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate is sourced from PubChem (CID 67919269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).