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

C42H79N3O9 — CID 67929296

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

4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 67929296) has the molecular formula C42H79N3O9 and a molecular weight of 770.11 g/mol. Its IUPAC name is 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 67929296
• Molecular Formula: C42H79N3O9
• Molecular Weight: 770.11 g/mol
• Exact Mass: 769.58
• IUPAC Name: 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C42H79N3O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-37(49)45(31-27-25-23-21-14-12-10-8-6-4-2)42-39(41(53)40(52)34(33-46)54-42)44-36(48)32-43-35(47)29-30-38(50)51/h34,39-42,46,52-53H,3-33H2,1-2H3,(H,43,47)(H,44,48)(H,50,51)/t34-,39+,40-,41-,42-/m1/s1
• InChIKey: RLUROZSXDMKYLG-JANYNLNCSA-N
• XLogP: 6.90
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.11
LogP ≤ 5	6.90
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,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 67929296) is 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

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

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

The InChIKey is RLUROZSXDMKYLG-JANYNLNCSA-N. The full InChI is InChI=1S/C42H79N3O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-37(49)45(31-27-25-23-21-14-12-10-8-6-4-2)42-39(41(53)40(52)34(33-46)54-42)44-36(48)32-43-35(47)29-30-38(50)51/h34,39-42,46,52-53H,3-33H2,1-2H3,(H,43,47)(H,44,48)(H,50,51)/t34-,39+,40-,41-,42-/m1/s1.

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

4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 770.11 g/mol, XLogP of 6.90, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2R,3S,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67929296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).