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

C49H93N3O10 — CID 67929294

IUPAC4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CCC(=O)O
InChIInChI=1S/C49H93N3O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52(43(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45(47(60)46(59)41(39-54)62-49)51-48(61)40(38-53)50-42(55)35-36-44(57)58/h40-41,45-47,49,53-54,59-60H,3-39H2,1-2H3,(H,50,55)(H,51,61)(H,57,58)/t40-,41+,45-,46+,47+,49+/m0/s1
InChIKeyHRJWZKWIISOHSV-LULPFIQDSA-N
MW884.29 g/mol
LogP8.60
Rot. Bonds42

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

4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67929294) has the molecular formula C49H93N3O10 and a molecular weight of 884.29 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID67929294
Molecular FormulaC49H93N3O10
Molecular Weight884.29 g/mol
Exact Mass883.69
IUPAC Name4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CCC(=O)O
InChIInChI=1S/C49H93N3O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52(43(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45(47(60)46(59)41(39-54)62-49)51-48(61)40(38-53)50-42(55)35-36-44(57)58/h40-41,45-47,49,53-54,59-60H,3-39H2,1-2H3,(H,50,55)(H,51,61)(H,57,58)/t40-,41+,45-,46+,47+,49+/m0/s1
InChIKeyHRJWZKWIISOHSV-LULPFIQDSA-N
XLogP8.60
TPSA205.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.29
LogP ≤ 58.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 54276818
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
6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid
CID 54490050
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
4-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-oxobutanoic acid
CID 67929330
4-[[(2R,3S,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
CID 67929318
8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid
CID 88516586
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
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
4-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 54319097
N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18634044
N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
CID 18634043

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 67929294) is 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-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](CO)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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HRJWZKWIISOHSV-LULPFIQDSA-N. The full InChI is InChI=1S/C49H93N3O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52(43(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45(47(60)46(59)41(39-54)62-49)51-48(61)40(38-53)50-42(55)35-36-44(57)58/h40-41,45-47,49,53-54,59-60H,3-39H2,1-2H3,(H,50,55)(H,51,61)(H,57,58)/t40-,41+,45-,46+,47+,49+/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 884.29 g/mol, XLogP of 8.60, 42 rotatable bonds, 7 hydrogen bond donors, and 9 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(octadecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67929294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).