[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate

C24H44NO9PS2 — CID 177075179

IUPAC[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
SMILESCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CC1CCSS1)OC(=O)CCCCCC
InChIInChI=1S/C24H44NO9PS2/c1-3-5-7-9-11-23(27)31-18-20(34-24(28)12-10-8-6-4-2)19-33-35(29,30)32-15-14-25-22(26)17-21-13-16-36-37-21/h20-21H,3-19H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyGRCSPKUGDCVFRE-UHFFFAOYSA-N
MW585.72 g/mol
LogP5.18
Rot. Bonds22

About [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate

[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate (PubChem CID 177075179) has the molecular formula C24H44NO9PS2 and a molecular weight of 585.72 g/mol. Its IUPAC name is [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate.

Molecular Properties

Compound Name[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
PubChem CID177075179
Molecular FormulaC24H44NO9PS2
Molecular Weight585.72 g/mol
Exact Mass585.22
IUPAC Name[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
SMILESCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CC1CCSS1)OC(=O)CCCCCC
InChIInChI=1S/C24H44NO9PS2/c1-3-5-7-9-11-23(27)31-18-20(34-24(28)12-10-8-6-4-2)19-33-35(29,30)32-15-14-25-22(26)17-21-13-16-36-37-21/h20-21H,3-19H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyGRCSPKUGDCVFRE-UHFFFAOYSA-N
XLogP5.18
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
CID 172872940
[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101379939
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate?
The IUPAC name of [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate (CID 177075179) is [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate.
What is the SMILES notation for [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate?
The canonical SMILES for [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate is CCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CC1CCSS1)OC(=O)CCCCCC.
What is the InChIKey of [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate?
The InChIKey is GRCSPKUGDCVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44NO9PS2/c1-3-5-7-9-11-23(27)31-18-20(34-24(28)12-10-8-6-4-2)19-33-35(29,30)32-15-14-25-22(26)17-21-13-16-36-37-21/h20-21H,3-19H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate?
[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate has a molecular weight of 585.72 g/mol, XLogP of 5.18, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate is sourced from PubChem (CID 177075179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).