5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C56H99N3O9 — CID 54569427

About 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54569427) has the molecular formula C56H99N3O9 and a molecular weight of 958.42 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 54569427
• Molecular Formula: C56H99N3O9
• Molecular Weight: 958.42 g/mol
• Exact Mass: 957.74
• IUPAC Name: 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C56H99N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-43-59(50(62)41-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-52(54(66)53(65)48(45-60)68-56)58-55(67)47(44-46-38-33-32-34-39-46)57-49(61)40-37-42-51(63)64/h32-34,38-39,47-48,52-54,56,60,65-66H,3-31,35-37,40-45H2,1-2H3,(H,57,61)(H,58,67)(H,63,64)/t47-,48+,52+,53+,54+,56+/m0/s1
• InChIKey: ZWELFUSVKSFGNK-GUNSRHRQSA-N
• XLogP: 11.24
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.42
LogP ≤ 5	11.24
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 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 54569427) is 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)O.

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

The InChIKey is ZWELFUSVKSFGNK-GUNSRHRQSA-N. The full InChI is InChI=1S/C56H99N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-43-59(50(62)41-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56-52(54(66)53(65)48(45-60)68-56)58-55(67)47(44-46-38-33-32-34-39-46)57-49(61)40-37-42-51(63)64/h32-34,38-39,47-48,52-54,56,60,65-66H,3-31,35-37,40-45H2,1-2H3,(H,57,61)(H,58,67)(H,63,64)/t47-,48+,52+,53+,54+,56+/m0/s1.

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

5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 958.42 g/mol, XLogP of 11.24, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54569427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).