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

C36H68N2O8 — CID 67929318

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

4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 67929318) has the molecular formula C36H68N2O8 and a molecular weight of 656.95 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67929318
• Molecular Formula: C36H68N2O8
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.50
• IUPAC Name: 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(=O)CCC(=O)O
• InChI: InChI=1S/C36H68N2O8/c1-3-5-7-9-11-13-15-16-18-20-22-24-31(41)38(27-23-21-19-17-14-12-10-8-6-4-2)36-33(37-30(40)25-26-32(42)43)35(45)34(44)29(28-39)46-36/h29,33-36,39,44-45H,3-28H2,1-2H3,(H,37,40)(H,42,43)/t29-,33+,34+,35-,36-/m1/s1
• InChIKey: IZSBNZJFVZIFRP-VISHTGOGSA-N
• XLogP: 6.23
• TPSA: 156.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	6.23
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,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (CID 67929318) is 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[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,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

The InChIKey is IZSBNZJFVZIFRP-VISHTGOGSA-N. The full InChI is InChI=1S/C36H68N2O8/c1-3-5-7-9-11-13-15-16-18-20-22-24-31(41)38(27-23-21-19-17-14-12-10-8-6-4-2)36-33(37-30(40)25-26-32(42)43)35(45)34(44)29(28-39)46-36/h29,33-36,39,44-45H,3-28H2,1-2H3,(H,37,40)(H,42,43)/t29-,33+,34+,35-,36-/m1/s1.

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

4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 656.95 g/mol, XLogP of 6.23, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67929318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).