[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate

C31H52N4O15P2 — CID 59889543

IUPAC[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O
InChIInChI=1S/C31H52N4O15P2/c1-9-13-29(49-25(7)38)27(34-23(5)36)21-47-51(41,43-17-11-3)45-19-15-32-31(40)33-16-20-46-52(42,44-18-12-4)48-22-28(35-24(6)37)30(14-10-2)50-26(8)39/h9-14,27-30H,3-4,15-22H2,1-2,5-8H3,(H,34,36)(H,35,37)(H2,32,33,40)/b13-9+,14-10+/t27-,28-,29+,30+,51?,52?/m0/s1
InChIKeyGHMZEUONXTYAPH-IMNZLDROSA-N
MW782.72 g/mol
LogP3.00
Rot. Bonds28

About [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate

[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate (PubChem CID 59889543) has the molecular formula C31H52N4O15P2 and a molecular weight of 782.72 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate
PubChem CID59889543
Molecular FormulaC31H52N4O15P2
Molecular Weight782.72 g/mol
Exact Mass782.29
IUPAC Name[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate
SMILESC=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O
InChIInChI=1S/C31H52N4O15P2/c1-9-13-29(49-25(7)38)27(34-23(5)36)21-47-51(41,43-17-11-3)45-19-15-32-31(40)33-16-20-46-52(42,44-18-12-4)48-22-28(35-24(6)37)30(14-10-2)50-26(8)39/h9-14,27-30H,3-4,15-22H2,1-2,5-8H3,(H,34,36)(H,35,37)(H2,32,33,40)/b13-9+,14-10+/t27-,28-,29+,30+,51?,52?/m0/s1
InChIKeyGHMZEUONXTYAPH-IMNZLDROSA-N
XLogP3.00
TPSA241.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.72
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate with MolForge

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Related Compounds

bis([(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxytetradec-4-en-3-yl] acetate);[(E)-2-acetamido-1-[2-[2-[[(E)-2-acetamido-3-acetyloxytetradec-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradec-4-en-3-yl] acetate
CID 90703742
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea
CID 90912418
disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate
CID 158320452
[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
CID 59889545
[(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate
CID 88934443
3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
CID 91008042
[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
CID 90772963
[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
CID 59968139
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
4-oxo-4-[2-[prop-2-enoxy(propoxy)phosphoryl]oxyethylamino]butanoic acid
CID 58841977
[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate
CID 59889491

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate?
The IUPAC name of [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate (CID 59889543) is [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate is C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.
What is the InChIKey of [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate?
The InChIKey is GHMZEUONXTYAPH-IMNZLDROSA-N. The full InChI is InChI=1S/C31H52N4O15P2/c1-9-13-29(49-25(7)38)27(34-23(5)36)21-47-51(41,43-17-11-3)45-19-15-32-31(40)33-16-20-46-52(42,44-18-12-4)48-22-28(35-24(6)37)30(14-10-2)50-26(8)39/h9-14,27-30H,3-4,15-22H2,1-2,5-8H3,(H,34,36)(H,35,37)(H2,32,33,40)/b13-9+,14-10+/t27-,28-,29+,30+,51?,52?/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate?
[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate has a molecular weight of 782.72 g/mol, XLogP of 3.00, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate is sourced from PubChem (CID 59889543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).