4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H99N3O9 — CID 54390292

About 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54390292) has the molecular formula C52H99N3O9 and a molecular weight of 910.38 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 54390292
• Molecular Formula: C52H99N3O9
• Molecular Weight: 910.38 g/mol
• Exact Mass: 909.74
• IUPAC Name: 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O
• InChI: InChI=1S/C52H99N3O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55(46(58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-48(50(62)49(61)44(41-56)64-52)54-51(63)43(40-42(3)4)53-45(57)37-38-47(59)60/h42-44,48-50,52,56,61-62H,5-41H2,1-4H3,(H,53,57)(H,54,63)(H,59,60)/t43-,44+,48+,49+,50+,52+/m0/s1
• InChIKey: VGDSFPNXIIVKOV-PZUQLNDSSA-N
• XLogP: 10.66
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.38
LogP ≤ 5	10.66
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-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 54390292) is 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O.

What is the InChIKey of 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VGDSFPNXIIVKOV-PZUQLNDSSA-N. The full InChI is InChI=1S/C52H99N3O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55(46(58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-48(50(62)49(61)44(41-56)64-52)54-51(63)43(40-42(3)4)53-45(57)37-38-47(59)60/h42-44,48-50,52,56,61-62H,5-41H2,1-4H3,(H,53,57)(H,54,63)(H,59,60)/t43-,44+,48+,49+,50+,52+/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 910.38 g/mol, XLogP of 10.66, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54390292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).