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

C44H83N3O9 — CID 54047366

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

6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid (PubChem CID 54047366) has the molecular formula C44H83N3O9 and a molecular weight of 798.16 g/mol. Its IUPAC name is 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid
• PubChem CID: 54047366
• Molecular Formula: C44H83N3O9
• Molecular Weight: 798.16 g/mol
• Exact Mass: 797.61
• IUPAC Name: 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CCCCC(=O)O
• InChI: InChI=1S/C44H83N3O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-39(51)47(33-29-25-23-21-14-12-10-8-6-4-2)44-41(43(55)42(54)36(35-48)56-44)46-38(50)34-45-37(49)30-27-28-32-40(52)53/h36,41-44,48,54-55H,3-35H2,1-2H3,(H,45,49)(H,46,50)(H,52,53)/t36-,41-,42-,43-,44-/m1/s1
• InChIKey: LQMRCGJJIAUUMV-PGUUKUTKSA-N
• XLogP: 7.68
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.16
LogP ≤ 5	7.68
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 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid (CID 54047366) is 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CCCCC(=O)O.

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

The InChIKey is LQMRCGJJIAUUMV-PGUUKUTKSA-N. The full InChI is InChI=1S/C44H83N3O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-39(51)47(33-29-25-23-21-14-12-10-8-6-4-2)44-41(43(55)42(54)36(35-48)56-44)46-38(50)34-45-37(49)30-27-28-32-40(52)53/h36,41-44,48,54-55H,3-35H2,1-2H3,(H,45,49)(H,46,50)(H,52,53)/t36-,41-,42-,43-,44-/m1/s1.

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

6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid has a molecular weight of 798.16 g/mol, XLogP of 7.68, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 54047366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).