[(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C54H101N4O12PS — CID 163297182

About [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 163297182) has the molecular formula C54H101N4O12PS and a molecular weight of 1061.46 g/mol. Its IUPAC name is [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 163297182
• Molecular Formula: C54H101N4O12PS
• Molecular Weight: 1061.46 g/mol
• Exact Mass: 1060.69
• IUPAC Name: [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H101N4O12PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-50(60)67-43-46(70-51(61)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-69-71(64,65)68-42-40-56-54(63)66-41-39-55-49(59)36-34-33-35-48-52-47(45-72-48)57-53(62)58-52/h46-48,52H,3-45H2,1-2H3,(H,55,59)(H,56,63)(H,64,65)(H2,57,58,62)/t46-,47-,48+,52-/m1/s1
• InChIKey: WWCVLZHFQJFILL-FJUPNFHYSA-N
• XLogP: 12.67
• TPSA: 216.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.46
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 163297182) is [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is WWCVLZHFQJFILL-FJUPNFHYSA-N. The full InChI is InChI=1S/C54H101N4O12PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-50(60)67-43-46(70-51(61)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-69-71(64,65)68-42-40-56-54(63)66-41-39-55-49(59)36-34-33-35-48-52-47(45-72-48)57-53(62)58-52/h46-48,52H,3-45H2,1-2H3,(H,55,59)(H,56,63)(H,64,65)(H2,57,58,62)/t46-,47-,48+,52-/m1/s1.

What are the key properties of [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

[(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1061.46 g/mol, XLogP of 12.67, 50 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 163297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).