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

C38H72N2O8 — CID 67929330

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

4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 67929330) has the molecular formula C38H72N2O8 and a molecular weight of 685.00 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67929330
• Molecular Formula: C38H72N2O8
• Molecular Weight: 685.00 g/mol
• Exact Mass: 684.53
• IUPAC Name: 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]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)CCC(=O)O
• InChI: InChI=1S/C38H72N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-40(33(43)26-24-22-20-18-16-14-12-10-8-6-4-2)38-35(39-32(42)27-28-34(44)45)37(47)36(46)31(30-41)48-38/h31,35-38,41,46-47H,3-30H2,1-2H3,(H,39,42)(H,44,45)/t31-,35+,36-,37-,38-/m1/s1
• InChIKey: CXDRLKBSXMZKJI-WTNWSEBQSA-N
• XLogP: 7.01
• TPSA: 156.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.00
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid (CID 67929330) is 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]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)CCC(=O)O.

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

The InChIKey is CXDRLKBSXMZKJI-WTNWSEBQSA-N. The full InChI is InChI=1S/C38H72N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-40(33(43)26-24-22-20-18-16-14-12-10-8-6-4-2)38-35(39-32(42)27-28-34(44)45)37(47)36(46)31(30-41)48-38/h31,35-38,41,46-47H,3-30H2,1-2H3,(H,39,42)(H,44,45)/t31-,35+,36-,37-,38-/m1/s1.

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

4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 685.00 g/mol, XLogP of 7.01, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67929330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).