[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate

C36H65N2O13P — CID 170682500

IUPAC[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)OC)COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1
InChIInChI=1S/C36H65N2O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(40)50-32(26-47-36(42)45-2)28-49-52(43,44)48-27-31(51-35(41)20-22-38-24-30-17-18-30)25-46-33(39)19-21-37-23-29-15-16-29/h29-32,37-38H,3-28H2,1-2H3,(H,43,44)/t31?,32-/m1/s1
InChIKeySVFRUWNTNIJGSA-IADGFXSZSA-N
MW764.89 g/mol
LogP5.75
Rot. Bonds34

About [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate

[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate (PubChem CID 170682500) has the molecular formula C36H65N2O13P and a molecular weight of 764.89 g/mol. Its IUPAC name is [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate
PubChem CID170682500
Molecular FormulaC36H65N2O13P
Molecular Weight764.89 g/mol
Exact Mass764.42
IUPAC Name[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)OC)COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1
InChIInChI=1S/C36H65N2O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(40)50-32(26-47-36(42)45-2)28-49-52(43,44)48-27-31(51-35(41)20-22-38-24-30-17-18-30)25-46-33(39)19-21-37-23-29-15-16-29/h29-32,37-38H,3-28H2,1-2H3,(H,43,44)/t31?,32-/m1/s1
InChIKeySVFRUWNTNIJGSA-IADGFXSZSA-N
XLogP5.75
TPSA194.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] 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-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate (CID 170682500) is [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)OC)COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1.
What is the InChIKey of [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate?
The InChIKey is SVFRUWNTNIJGSA-IADGFXSZSA-N. The full InChI is InChI=1S/C36H65N2O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(40)50-32(26-47-36(42)45-2)28-49-52(43,44)48-27-31(51-35(41)20-22-38-24-30-17-18-30)25-46-33(39)19-21-37-23-29-15-16-29/h29-32,37-38H,3-28H2,1-2H3,(H,43,44)/t31?,32-/m1/s1.
What are the key properties of [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate?
[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate has a molecular weight of 764.89 g/mol, XLogP of 5.75, 34 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 170682500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).