[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate

C29H56N4O17P2 — CID 88894102

IUPAC[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOC[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](C)OC(C)=O)N(C)C(C)=O)N(C)C(C)=O
InChIInChI=1S/C29H56N4O17P2/c1-21(49-25(5)36)9-13-43-17-27(32(7)23(3)34)19-47-51(39,40)45-15-11-30-29(38)31-12-16-46-52(41,42)48-20-28(33(8)24(4)35)18-44-14-10-22(2)50-26(6)37/h21-22,27-28H,9-20H2,1-8H3,(H,39,40)(H,41,42)(H2,30,31,38)/t21-,22-,27-,28-/m1/s1
InChIKeyNDSBVFQYWNEGQO-TUJIQRHUSA-N
MW794.73 g/mol
LogP0.96
Rot. Bonds28

About [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate

[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate (PubChem CID 88894102) has the molecular formula C29H56N4O17P2 and a molecular weight of 794.73 g/mol. Its IUPAC name is [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate
PubChem CID88894102
Molecular FormulaC29H56N4O17P2
Molecular Weight794.73 g/mol
Exact Mass794.31
IUPAC Name[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOC[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](C)OC(C)=O)N(C)C(C)=O)N(C)C(C)=O
InChIInChI=1S/C29H56N4O17P2/c1-21(49-25(5)36)9-13-43-17-27(32(7)23(3)34)19-47-51(39,40)45-15-11-30-29(38)31-12-16-46-52(41,42)48-20-28(33(8)24(4)35)18-44-14-10-22(2)50-26(6)37/h21-22,27-28H,9-20H2,1-8H3,(H,39,40)(H,41,42)(H2,30,31,38)/t21-,22-,27-,28-/m1/s1
InChIKeyNDSBVFQYWNEGQO-TUJIQRHUSA-N
XLogP0.96
TPSA264.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.73
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate
CID 88927615
[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
CID 59889545
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
[(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-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate
CID 90252987
[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
CID 20686030
[2-acetyloxy-3-[hydroxy-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]phosphoryl]oxypropyl] acetate;methane
CID 159502248
[(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
1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686050
[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate
CID 89316077
[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate
CID 89316067
3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid
CID 138622437

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate (CID 88894102) is [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate is CC(=O)O[C@H](C)CCOC[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](C)OC(C)=O)N(C)C(C)=O)N(C)C(C)=O.
What is the InChIKey of [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate?
The InChIKey is NDSBVFQYWNEGQO-TUJIQRHUSA-N. The full InChI is InChI=1S/C29H56N4O17P2/c1-21(49-25(5)36)9-13-43-17-27(32(7)23(3)34)19-47-51(39,40)45-15-11-30-29(38)31-12-16-46-52(41,42)48-20-28(33(8)24(4)35)18-44-14-10-22(2)50-26(6)37/h21-22,27-28H,9-20H2,1-8H3,(H,39,40)(H,41,42)(H2,30,31,38)/t21-,22-,27-,28-/m1/s1.
What are the key properties of [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate?
[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate has a molecular weight of 794.73 g/mol, XLogP of 0.96, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate is sourced from PubChem (CID 88894102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).