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

C54H101N2O16P — CID 174174139

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

[3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 174174139) has the molecular formula C54H101N2O16P and a molecular weight of 1065.37 g/mol. Its IUPAC name is [3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• PubChem CID: 174174139
• Molecular Formula: C54H101N2O16P
• Molecular Weight: 1065.37 g/mol
• Exact Mass: 1064.69
• IUPAC Name: [3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)CC(C)(C)NC(=O)OC(C)(C)C)OC(=O)CC(C)(C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C54H101N2O16P/c1-13-15-17-19-21-23-25-27-29-31-33-35-45(57)65-39-43(69-46(58)36-34-32-30-28-26-24-22-20-18-16-14-2)41-67-73(63,64)68-42-44(70-48(60)38-54(11,12)56-50(62)72-52(6,7)8)40-66-47(59)37-53(9,10)55-49(61)71-51(3,4)5/h43-44H,13-42H2,1-12H3,(H,55,61)(H,56,62)(H,63,64)
• InChIKey: WQPSYMLOGNDYHO-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 237.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.37
LogP ≤ 5	12.82
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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The IUPAC name of [3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 174174139) is [3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

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

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

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

The InChIKey is WQPSYMLOGNDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101N2O16P/c1-13-15-17-19-21-23-25-27-29-31-33-35-45(57)65-39-43(69-46(58)36-34-32-30-28-26-24-22-20-18-16-14-2)41-67-73(63,64)68-42-44(70-48(60)38-54(11,12)56-50(62)72-52(6,7)8)40-66-47(59)37-53(9,10)55-49(61)71-51(3,4)5/h43-44H,13-42H2,1-12H3,(H,55,61)(H,56,62)(H,63,64).

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

[3-[2,3-bis[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1065.37 g/mol, XLogP of 12.82, 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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 174174139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).