N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide

C61H124N4O13P2 — CID 20686081

IUPACN-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(C)(=O)OCCNC(=O)NCCOP(C)(=O)OCC(COCCC(O)CCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C61H124N4O13P2/c1-7-11-15-19-21-23-25-27-29-33-37-41-59(68)64-55(51-73-47-43-57(66)39-35-31-17-13-9-3)53-77-79(5,71)75-49-45-62-61(70)63-46-50-76-80(6,72)78-54-56(52-74-48-44-58(67)40-36-32-18-14-10-4)65-60(69)42-38-34-30-28-26-24-22-20-16-12-8-2/h55-58,66-67H,7-54H2,1-6H3,(H,64,68)(H,65,69)(H2,62,63,70)
InChIKeyKZXCFKQUMHDVLX-UHFFFAOYSA-N
MW1183.63 g/mol
LogP14.63
Rot. Bonds62

About N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide

N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide (PubChem CID 20686081) has the molecular formula C61H124N4O13P2 and a molecular weight of 1183.63 g/mol. Its IUPAC name is N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide
PubChem CID20686081
Molecular FormulaC61H124N4O13P2
Molecular Weight1183.63 g/mol
Exact Mass1182.86
IUPAC NameN-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(C)(=O)OCCNC(=O)NCCOP(C)(=O)OCC(COCCC(O)CCCCCCC)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C61H124N4O13P2/c1-7-11-15-19-21-23-25-27-29-33-37-41-59(68)64-55(51-73-47-43-57(66)39-35-31-17-13-9-3)53-77-79(5,71)75-49-45-62-61(70)63-46-50-76-80(6,72)78-54-56(52-74-48-44-58(67)40-36-32-18-14-10-4)65-60(69)42-38-34-30-28-26-24-22-20-16-12-8-2/h55-58,66-67H,7-54H2,1-6H3,(H,64,68)(H,65,69)(H2,62,63,70)
InChIKeyKZXCFKQUMHDVLX-UHFFFAOYSA-N
XLogP14.63
TPSA229.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds62
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.63
LogP ≤ 514.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686042
[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate
CID 157131041
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749
[(3R)-1-[(2R)-3-[3-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]propoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 59055086
[(3R)-1-[[1-[2-[2-[[2-[3-[(E)-dodec-5-enoyl]oxytetradecanoylamino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] (E)-dodec-5-enoate
CID 173472136
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 58455591
[(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
CID 59967990
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635402
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 88533098
2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
CID 59968034

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide?
The IUPAC name of N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide (CID 20686081) is N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide.
What is the SMILES notation for N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide?
The canonical SMILES for N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(COCCC(O)CCCCCCC)COP(C)(=O)OCCNC(=O)NCCOP(C)(=O)OCC(COCCC(O)CCCCCCC)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide?
The InChIKey is KZXCFKQUMHDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H124N4O13P2/c1-7-11-15-19-21-23-25-27-29-33-37-41-59(68)64-55(51-73-47-43-57(66)39-35-31-17-13-9-3)53-77-79(5,71)75-49-45-62-61(70)63-46-50-76-80(6,72)78-54-56(52-74-48-44-58(67)40-36-32-18-14-10-4)65-60(69)42-38-34-30-28-26-24-22-20-16-12-8-2/h55-58,66-67H,7-54H2,1-6H3,(H,64,68)(H,65,69)(H2,62,63,70).
What are the key properties of N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide?
N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide has a molecular weight of 1183.63 g/mol, XLogP of 14.63, 62 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxydecoxy)-3-[2-[2-[[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]-methylphosphoryl]oxyethylcarbamoylamino]ethoxy-methylphosphoryl]oxypropan-2-yl]tetradecanamide is sourced from PubChem (CID 20686081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).