4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C40H75N3O9 — CID 54319097

About 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 54319097) has the molecular formula C40H75N3O9 and a molecular weight of 742.05 g/mol. Its IUPAC name is 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 54319097
• Molecular Formula: C40H75N3O9
• Molecular Weight: 742.05 g/mol
• Exact Mass: 741.55
• IUPAC Name: 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C40H75N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-43(35(47)26-24-22-20-18-16-14-12-10-8-6-4-2)40-37(39(51)38(50)32(31-44)52-40)42-34(46)30-41-33(45)27-28-36(48)49/h32,37-40,44,50-51H,3-31H2,1-2H3,(H,41,45)(H,42,46)(H,48,49)/t32-,37-,38-,39-,40-/m1/s1
• InChIKey: SQIRLIPZLMKYGU-PJUQVSOPSA-N
• XLogP: 6.12
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.05
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
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 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 54319097) is 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CCC(=O)O.

What is the InChIKey of 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is SQIRLIPZLMKYGU-PJUQVSOPSA-N. The full InChI is InChI=1S/C40H75N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-43(35(47)26-24-22-20-18-16-14-12-10-8-6-4-2)40-37(39(51)38(50)32(31-44)52-40)42-34(46)30-41-33(45)27-28-36(48)49/h32,37-40,44,50-51H,3-31H2,1-2H3,(H,41,45)(H,42,46)(H,48,49)/t32-,37-,38-,39-,40-/m1/s1.

What are the key properties of 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 742.05 g/mol, XLogP of 6.12, 33 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).