[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C85H161N4O14PS — CID 177450050

IUPAC[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H161N4O14PS/c1-6-8-10-12-14-16-18-36-40-44-48-52-56-64-80(91)98-71-75(70-86-79(90)63-61-60-62-78-84-77(74-105-78)87-85(95)88-84)102-82(93)66-58-54-50-46-42-38-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-67-83(94)103-76(73-101-104(96,97)100-69-68-89(3,4)5)72-99-81(92)65-57-53-49-45-41-37-19-17-15-13-11-9-7-2/h75-78,84H,6-74H2,1-5H3,(H3-,86,87,88,90,95,96,97)/t75-,76+,77-,78-,84-/m0/s1
InChIKeyGLEKYKUZCYAELL-OJDVRATOSA-N
MW1526.28 g/mol
LogP21.61
Rot. Bonds79

About [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177450050) has the molecular formula C85H161N4O14PS and a molecular weight of 1526.28 g/mol. Its IUPAC name is [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177450050
Molecular FormulaC85H161N4O14PS
Molecular Weight1526.28 g/mol
Exact Mass1525.15
IUPAC Name[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H161N4O14PS/c1-6-8-10-12-14-16-18-36-40-44-48-52-56-64-80(91)98-71-75(70-86-79(90)63-61-60-62-78-84-77(74-105-78)87-85(95)88-84)102-82(93)66-58-54-50-46-42-38-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-67-83(94)103-76(73-101-104(96,97)100-69-68-89(3,4)5)72-99-81(92)65-57-53-49-45-41-37-19-17-15-13-11-9-7-2/h75-78,84H,6-74H2,1-5H3,(H3-,86,87,88,90,95,96,97)/t75-,76+,77-,78-,84-/m0/s1
InChIKeyGLEKYKUZCYAELL-OJDVRATOSA-N
XLogP21.61
TPSA234.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds79
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.28
LogP ≤ 521.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175916004
CID 171371270
CID 171371270
2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl 2,3-bis(2-methylpentadecanoyloxy)propyl phosphate;triethylazanium
CID 161090509
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505406
[(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778784
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177450050) is [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GLEKYKUZCYAELL-OJDVRATOSA-N. The full InChI is InChI=1S/C85H161N4O14PS/c1-6-8-10-12-14-16-18-36-40-44-48-52-56-64-80(91)98-71-75(70-86-79(90)63-61-60-62-78-84-77(74-105-78)87-85(95)88-84)102-82(93)66-58-54-50-46-42-38-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-67-83(94)103-76(73-101-104(96,97)100-69-68-89(3,4)5)72-99-81(92)65-57-53-49-45-41-37-19-17-15-13-11-9-7-2/h75-78,84H,6-74H2,1-5H3,(H3-,86,87,88,90,95,96,97)/t75-,76+,77-,78-,84-/m0/s1.
What are the key properties of [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1526.28 g/mol, XLogP of 21.61, 79 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[32-[(2S)-1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-hexadecanoyloxypropan-2-yl]oxy-32-oxodotriacontanoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177450050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).