5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid

C44H84N2O9 — CID 21309950

IUPAC5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@@H]1O)C(=O)NCCCCC(=O)O
InChIInChI=1S/C44H84N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-36(31-27-25-23-21-19-17-15-13-11-9-7-5-2)42(52)46-37(43(53)45-33-29-28-32-38(48)49)34-54-44-40(51)39(50)41(55-44)35(3)47/h35-37,39-41,44,47,50-51H,4-34H2,1-3H3,(H,45,53)(H,46,52)(H,48,49)/t35-,37-,39-,40-,41+,44+/m0/s1
InChIKeyVPUPVSRBZOTYBQ-BHKNYJFASA-N
MW785.16 g/mol
LogP8.48
Rot. Bonds38

About 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid

5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid (PubChem CID 21309950) has the molecular formula C44H84N2O9 and a molecular weight of 785.16 g/mol. Its IUPAC name is 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid
PubChem CID21309950
Molecular FormulaC44H84N2O9
Molecular Weight785.16 g/mol
Exact Mass784.62
IUPAC Name5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@@H]1O)C(=O)NCCCCC(=O)O
InChIInChI=1S/C44H84N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-36(31-27-25-23-21-19-17-15-13-11-9-7-5-2)42(52)46-37(43(53)45-33-29-28-32-38(48)49)34-54-44-40(51)39(50)41(55-44)35(3)47/h35-37,39-41,44,47,50-51H,4-34H2,1-3H3,(H,45,53)(H,46,52)(H,48,49)/t35-,37-,39-,40-,41+,44+/m0/s1
InChIKeyVPUPVSRBZOTYBQ-BHKNYJFASA-N
XLogP8.48
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.16
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanedioic acid
CID 21309958
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 10700664
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 11803600
6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 139777881
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide
CID 53349897
N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide
CID 53350107
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid (CID 21309950) is 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@@H]1O)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is VPUPVSRBZOTYBQ-BHKNYJFASA-N. The full InChI is InChI=1S/C44H84N2O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-36(31-27-25-23-21-19-17-15-13-11-9-7-5-2)42(52)46-37(43(53)45-33-29-28-32-38(48)49)34-54-44-40(51)39(50)41(55-44)35(3)47/h35-37,39-41,44,47,50-51H,4-34H2,1-3H3,(H,45,53)(H,46,52)(H,48,49)/t35-,37-,39-,40-,41+,44+/m0/s1.
What are the key properties of 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid?
5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 785.16 g/mol, XLogP of 8.48, 38 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(2-tetradecylhexadecanoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 21309950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).