disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

C83H158N4Na2O19P2 — CID 170549122

About disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (PubChem CID 170549122) has the molecular formula C83H158N4Na2O19P2 and a molecular weight of 1624.11 g/mol. Its IUPAC name is disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• PubChem CID: 170549122
• Molecular Formula: C83H158N4Na2O19P2
• Molecular Weight: 1624.11 g/mol
• Exact Mass: 1623.08
• IUPAC Name: disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@@H](COCC[C@@H](CCCCCCC)C(CCCCCCCCCC)C(=O)O)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C83H160N4O19P2.2Na/c1-7-13-19-25-29-33-36-42-47-53-75(88)66-79(90)86-73(68-100-62-58-72(52-46-40-23-17-11-5)78(82(93)94)56-50-44-38-32-28-22-16-10-4)70-104-107(96,97)102-64-60-84-83(95)85-61-65-103-108(98,99)105-71-74(87-80(91)67-76(89)54-48-43-37-34-30-26-20-14-8-2)69-101-63-59-77(55-49-41-24-18-12-6)106-81(92)57-51-45-39-35-31-27-21-15-9-3;;/h72-74,77-78H,7-71H2,1-6H3,(H,86,90)(H,87,91)(H,93,94)(H,96,97)(H,98,99)(H2,84,85,95);;/q;2*+1/p-2/t72-,73-,74-,77-,78?;;/m1../s1
• InChIKey: GYVYKPZDMWTUPW-GOXOJXEXSA-L
• XLogP: 13.24
• TPSA: 332.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 84
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.11
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The IUPAC name of disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (CID 170549122) is disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

What is the SMILES notation for disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The canonical SMILES for disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@@H](COCC[C@@H](CCCCCCC)C(CCCCCCCCCC)C(=O)O)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The InChIKey is GYVYKPZDMWTUPW-GOXOJXEXSA-L. The full InChI is InChI=1S/C83H160N4O19P2.2Na/c1-7-13-19-25-29-33-36-42-47-53-75(88)66-79(90)86-73(68-100-62-58-72(52-46-40-23-17-11-5)78(82(93)94)56-50-44-38-32-28-22-16-10-4)70-104-107(96,97)102-64-60-84-83(95)85-61-65-103-108(98,99)105-71-74(87-80(91)67-76(89)54-48-43-37-34-30-26-20-14-8-2)69-101-63-59-77(55-49-41-24-18-12-6)106-81(92)57-51-45-39-35-31-27-21-15-9-3;;/h72-74,77-78H,7-71H2,1-6H3,(H,86,90)(H,87,91)(H,93,94)(H,96,97)(H,98,99)(H2,84,85,95);;/q;2*+1/p-2/t72-,73-,74-,77-,78?;;/m1../s1.

What are the key properties of disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate has a molecular weight of 1624.11 g/mol, XLogP of 13.24, 84 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[[(2R)-3-[(3R)-4-carboxy-3-heptyltetradecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 170549122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).