N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide

C47H84N2O14 — CID 66575614

IUPACN-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C47H84N2O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)48-25-27-56-30-32-59-35-36-61-40-43(52)49-26-28-57-29-31-58-33-34-60-37-38-62-47-46(55)45(54)44(53)41(39-50)63-47/h41,44-47,50,53-55H,2-12,17-40H2,1H3,(H,48,51)(H,49,52)/t41-,44-,45+,46+,47+/m1/s1
InChIKeyFGXKRCVIVGSASO-QNYFGGPQSA-N
MW901.19 g/mol
LogP3.57
Rot. Bonds43

About N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide

N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide (PubChem CID 66575614) has the molecular formula C47H84N2O14 and a molecular weight of 901.19 g/mol. Its IUPAC name is N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
PubChem CID66575614
Molecular FormulaC47H84N2O14
Molecular Weight901.19 g/mol
Exact Mass900.59
IUPAC NameN-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C47H84N2O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)48-25-27-56-30-32-59-35-36-61-40-43(52)49-26-28-57-29-31-58-33-34-60-37-38-62-47-46(55)45(54)44(53)41(39-50)63-47/h41,44-47,50,53-55H,2-12,17-40H2,1H3,(H,48,51)(H,49,52)/t41-,44-,45+,46+,47+/m1/s1
InChIKeyFGXKRCVIVGSASO-QNYFGGPQSA-N
XLogP3.57
TPSA212.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.19
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513
methyl N-[6-oxo-6-[3-[2-[6-oxo-6-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexoxy]ethoxy]propylamino]hexyl]carbamate
CID 163450480
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-N-heptylacetamide
CID 118408549
N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 130250957
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
methane;3-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 160950334
N-[4-[(2R,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]oxybutyl]hexadecanamide
CID 100939598

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?
The IUPAC name of N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide (CID 66575614) is N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide.
What is the SMILES notation for N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?
The canonical SMILES for N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?
The InChIKey is FGXKRCVIVGSASO-QNYFGGPQSA-N. The full InChI is InChI=1S/C47H84N2O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)48-25-27-56-30-32-59-35-36-61-40-43(52)49-26-28-57-29-31-58-33-34-60-37-38-62-47-46(55)45(54)44(53)41(39-50)63-47/h41,44-47,50,53-55H,2-12,17-40H2,1H3,(H,48,51)(H,49,52)/t41-,44-,45+,46+,47+/m1/s1.
What are the key properties of N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?
N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide has a molecular weight of 901.19 g/mol, XLogP of 3.57, 43 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide is sourced from PubChem (CID 66575614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).