[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate

C69H125N4O24P — CID 177306746

IUPAC[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C69H125N4O24P/c1-15-17-19-21-23-25-27-29-31-33-35-37-56(74)85-47-53(91-59(77)38-36-34-32-30-28-26-24-22-20-18-16-2)50-88-98(84,89-51-54(92-60(78)41-45-72-64(82)96-68(9,10)11)48-86-57(75)39-43-70-62(80)94-66(3,4)5)90-52-55(93-61(79)42-46-73-65(83)97-69(12,13)14)49-87-58(76)40-44-71-63(81)95-67(6,7)8/h53-55H,15-52H2,1-14H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)/t53-,54?,55?,98?/m1/s1
InChIKeyVBQPHSLSTJAWBP-DCVZHAALSA-N
MW1425.74 g/mol
LogP13.57
Rot. Bonds54

About [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 177306746) has the molecular formula C69H125N4O24P and a molecular weight of 1425.74 g/mol. Its IUPAC name is [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID177306746
Molecular FormulaC69H125N4O24P
Molecular Weight1425.74 g/mol
Exact Mass1424.84
IUPAC Name[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C69H125N4O24P/c1-15-17-19-21-23-25-27-29-31-33-35-37-56(74)85-47-53(91-59(77)38-36-34-32-30-28-26-24-22-20-18-16-2)50-88-98(84,89-51-54(92-60(78)41-45-72-64(82)96-68(9,10)11)48-86-57(75)39-43-70-62(80)94-66(3,4)5)90-52-55(93-61(79)42-46-73-65(83)97-69(12,13)14)49-87-58(76)40-44-71-63(81)95-67(6,7)8/h53-55H,15-52H2,1-14H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)/t53-,54?,55?,98?/m1/s1
InChIKeyVBQPHSLSTJAWBP-DCVZHAALSA-N
XLogP13.57
TPSA355.88 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.74
LogP ≤ 513.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 174174139
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 174174085
[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 123805827
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate
CID 53341690
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) nonadecanoate
CID 75962363
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] tricosanoate
CID 134777125
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138128711
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
CID 133021328
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate (CID 177306746) is [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OCC(COC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCNC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is VBQPHSLSTJAWBP-DCVZHAALSA-N. The full InChI is InChI=1S/C69H125N4O24P/c1-15-17-19-21-23-25-27-29-31-33-35-37-56(74)85-47-53(91-59(77)38-36-34-32-30-28-26-24-22-20-18-16-2)50-88-98(84,89-51-54(92-60(78)41-45-72-64(82)96-68(9,10)11)48-86-57(75)39-43-70-62(80)94-66(3,4)5)90-52-55(93-61(79)42-46-73-65(83)97-69(12,13)14)49-87-58(76)40-44-71-63(81)95-67(6,7)8/h53-55H,15-52H2,1-14H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)/t53-,54?,55?,98?/m1/s1.
What are the key properties of [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1425.74 g/mol, XLogP of 13.57, 54 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 177306746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).