[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C52H97N2O16P — CID 174174085

About [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 174174085) has the molecular formula C52H97N2O16P and a molecular weight of 1037.32 g/mol. Its IUPAC name is [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• PubChem CID: 174174085
• Molecular Formula: C52H97N2O16P
• Molecular Weight: 1037.32 g/mol
• Exact Mass: 1036.66
• IUPAC Name: [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)CC(C)NC(=O)OC(C)(C)C)OC(=O)CC(C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C52H97N2O16P/c1-11-13-15-17-19-21-23-25-27-29-31-33-45(55)63-37-43(67-46(56)34-32-30-28-26-24-22-20-18-16-14-12-2)39-65-71(61,62)66-40-44(68-48(58)36-42(4)54-50(60)70-52(8,9)10)38-64-47(57)35-41(3)53-49(59)69-51(5,6)7/h41-44H,11-40H2,1-10H3,(H,53,59)(H,54,60)(H,61,62)
• InChIKey: JPTPXNPUKHHJAX-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 237.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.32
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The IUPAC name of [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 174174085) is [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

What is the SMILES notation for [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The canonical SMILES for [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)CC(C)NC(=O)OC(C)(C)C)OC(=O)CC(C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The InChIKey is JPTPXNPUKHHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H97N2O16P/c1-11-13-15-17-19-21-23-25-27-29-31-33-45(55)63-37-43(67-46(56)34-32-30-28-26-24-22-20-18-16-14-12-2)39-65-71(61,62)66-40-44(68-48(58)36-42(4)54-50(60)70-52(8,9)10)38-64-47(57)35-41(3)53-49(59)69-51(5,6)7/h41-44H,11-40H2,1-10H3,(H,53,59)(H,54,60)(H,61,62).

What are the key properties of [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1037.32 g/mol, XLogP of 12.04, 42 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 174174085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).