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

C51H89N3O9 — CID 67929365

IUPAC4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C51H89N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-45(57)54(38-32-27-25-23-21-16-14-12-10-8-6-4-2)51-47(49(61)48(60)43(40-55)63-51)53-50(62)42(39-41-33-29-28-30-34-41)52-44(56)36-37-46(58)59/h28-30,33-34,42-43,47-49,51,55,60-61H,3-27,31-32,35-40H2,1-2H3,(H,52,56)(H,53,62)(H,58,59)/t42-,43+,47-,48+,49+,51+/m0/s1
InChIKeyIMVBBXIYDIYBEB-WUFYDHCNSA-N
MW888.28 g/mol
LogP9.29
Rot. Bonds39

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

4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67929365) has the molecular formula C51H89N3O9 and a molecular weight of 888.28 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID67929365
Molecular FormulaC51H89N3O9
Molecular Weight888.28 g/mol
Exact Mass887.66
IUPAC Name4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C51H89N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-45(57)54(38-32-27-25-23-21-16-14-12-10-8-6-4-2)51-47(49(61)48(60)43(40-55)63-51)53-50(62)42(39-41-33-29-28-30-34-41)52-44(56)36-37-46(58)59/h28-30,33-34,42-43,47-49,51,55,60-61H,3-27,31-32,35-40H2,1-2H3,(H,52,56)(H,53,62)(H,58,59)/t42-,43+,47-,48+,49+,51+/m0/s1
InChIKeyIMVBBXIYDIYBEB-WUFYDHCNSA-N
XLogP9.29
TPSA185.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.28
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 67929365) is 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IMVBBXIYDIYBEB-WUFYDHCNSA-N. The full InChI is InChI=1S/C51H89N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-45(57)54(38-32-27-25-23-21-16-14-12-10-8-6-4-2)51-47(49(61)48(60)43(40-55)63-51)53-50(62)42(39-41-33-29-28-30-34-41)52-44(56)36-37-46(58)59/h28-30,33-34,42-43,47-49,51,55,60-61H,3-27,31-32,35-40H2,1-2H3,(H,52,56)(H,53,62)(H,58,59)/t42-,43+,47-,48+,49+,51+/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 888.28 g/mol, XLogP of 9.29, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67929365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).