[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C59H108N5O17PS2 — CID 59678501

IUPAC[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)OCCNC(=O)COCCNC(=O)CCN1C(=O)CC(SCC(=O)N[C@@H](CSOOO)C(=O)NC)C1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H108N5O17PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56(69)76-44-49(79-57(70)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-82(4,74)77-42-39-62-53(66)46-75-41-38-61-52(65)37-40-64-55(68)43-51(59(64)72)83-48-54(67)63-50(58(71)60-3)47-84-81-80-73/h49-51,73H,5-48H2,1-4H3,(H,60,71)(H,61,65)(H,62,66)(H,63,67)/t49-,50+,51?,82?/m1/s1
InChIKeyGVCBFFNKGCFECR-YYHBBUQYSA-N
MW1254.64 g/mol
LogP10.62
Rot. Bonds59

About [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 59678501) has the molecular formula C59H108N5O17PS2 and a molecular weight of 1254.64 g/mol. Its IUPAC name is [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID59678501
Molecular FormulaC59H108N5O17PS2
Molecular Weight1254.64 g/mol
Exact Mass1253.69
IUPAC Name[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)OCCNC(=O)COCCNC(=O)CCN1C(=O)CC(SCC(=O)N[C@@H](CSOOO)C(=O)NC)C1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H108N5O17PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56(69)76-44-49(79-57(70)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-82(4,74)77-42-39-62-53(66)46-75-41-38-61-52(65)37-40-64-55(68)43-51(59(64)72)83-48-54(67)63-50(58(71)60-3)47-84-81-80-73/h49-51,73H,5-48H2,1-4H3,(H,60,71)(H,61,65)(H,62,66)(H,63,67)/t49-,50+,51?,82?/m1/s1
InChIKeyGVCBFFNKGCFECR-YYHBBUQYSA-N
XLogP10.62
TPSA289.83 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds59
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.64
LogP ≤ 510.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

(2S)-2-[[4-[4-[2-[(2R)-2-[[(2R)-2-[[2-[1-[3-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphoryl]oxyethylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]-3-(trioxidanylsulfanyl)propanoyl]hydrazinyl]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 58667494
sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate
CID 156598934
sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane
CID 172875264
[(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 58013292
sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane
CID 172872095
azanium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate
CID 170906944
azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate
CID 163341983
[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 159210524
[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 172770537
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[(2R)-3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 102123755

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 59678501) is [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)OCCNC(=O)COCCNC(=O)CCN1C(=O)CC(SCC(=O)N[C@@H](CSOOO)C(=O)NC)C1=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is GVCBFFNKGCFECR-YYHBBUQYSA-N. The full InChI is InChI=1S/C59H108N5O17PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56(69)76-44-49(79-57(70)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-82(4,74)77-42-39-62-53(66)46-75-41-38-61-52(65)37-40-64-55(68)43-51(59(64)72)83-48-54(67)63-50(58(71)60-3)47-84-81-80-73/h49-51,73H,5-48H2,1-4H3,(H,60,71)(H,61,65)(H,62,66)(H,63,67)/t49-,50+,51?,82?/m1/s1.
What are the key properties of [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1254.64 g/mol, XLogP of 10.62, 59 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[methyl-[2-[[2-[2-[3-[3-[2-[[(2R)-1-(methylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]acetyl]amino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 59678501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).