[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C52H97N2O16P — CID 170682479

IUPAC[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H97N2O16P/c1-11-13-15-17-19-21-23-25-27-29-31-33-45(55)63-39-43(67-47(57)34-32-30-28-26-24-22-20-18-16-14-12-2)41-65-71(61,62)66-42-44(68-48(58)36-38-54(10)50(60)70-52(6,7)8)40-64-46(56)35-37-53(9)49(59)69-51(3,4)5/h43-44H,11-42H2,1-10H3,(H,61,62)/t43-,44?/m1/s1
InChIKeyOEYZFMSZQSNFLS-WARULYAYSA-N
MW1037.32 g/mol
LogP11.95
Rot. Bonds42

About [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 170682479) has the molecular formula C52H97N2O16P and a molecular weight of 1037.32 g/mol. Its IUPAC name is [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID170682479
Molecular FormulaC52H97N2O16P
Molecular Weight1037.32 g/mol
Exact Mass1036.66
IUPAC Name[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H97N2O16P/c1-11-13-15-17-19-21-23-25-27-29-31-33-45(55)63-39-43(67-47(57)34-32-30-28-26-24-22-20-18-16-14-12-2)41-65-71(61,62)66-42-44(68-48(58)36-38-54(10)50(60)70-52(6,7)8)40-64-46(56)35-37-53(9)49(59)69-51(3,4)5/h43-44H,11-42H2,1-10H3,(H,61,62)/t43-,44?/m1/s1
InChIKeyOEYZFMSZQSNFLS-WARULYAYSA-N
XLogP11.95
TPSA220.04 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.32
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate with MolForge

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Related Compounds

azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 170682479) is [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCN(C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is OEYZFMSZQSNFLS-WARULYAYSA-N. The full InChI is InChI=1S/C52H97N2O16P/c1-11-13-15-17-19-21-23-25-27-29-31-33-45(55)63-39-43(67-47(57)34-32-30-28-26-24-22-20-18-16-14-12-2)41-65-71(61,62)66-42-44(68-48(58)36-38-54(10)50(60)70-52(6,7)8)40-64-46(56)35-37-53(9)49(59)69-51(3,4)5/h43-44H,11-42H2,1-10H3,(H,61,62)/t43-,44?/m1/s1.
What are the key properties of [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1037.32 g/mol, XLogP of 11.95, 42 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2,3-bis[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 170682479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).