[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane

C89H166N8O21P2S2 — CID 171376292

IUPAC[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.N.N
InChIInChI=1S/C89H160N6O21P2S2.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-39-45-59-82(99)109-67-74(115-84(101)61-47-41-35-29-25-31-37-43-53-63-90-80(97)57-51-49-55-78-86-76(71-119-78)92-88(103)94-86)69-113-117(105,106)111-65-73(96)66-112-118(107,108)114-70-75(68-110-83(100)60-46-40-34-28-24-22-20-18-16-14-12-10-8-6-4-2)116-85(102)62-48-42-36-30-26-32-38-44-54-64-91-81(98)58-52-50-56-79-87-77(72-120-79)93-89(104)95-87;;/h17-20,73-79,86-87,96H,3-16,21-72H2,1-2H3,(H,90,97)(H,91,98)(H,105,106)(H,107,108)(H2,92,94,103)(H2,93,95,104);2*1H3/b19-17-,20-18-;;/t74-,75-,76+,77+,78+,79+,86+,87+;;/m1../s1
InChIKeyRYWYJBUWDLVFKA-NZYBNWJTSA-N
MW1810.42 g/mol
LogP19.41
Rot. Bonds82

About [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane

[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane (PubChem CID 171376292) has the molecular formula C89H166N8O21P2S2 and a molecular weight of 1810.42 g/mol. Its IUPAC name is [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane.

Molecular Properties

Compound Name[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane
PubChem CID171376292
Molecular FormulaC89H166N8O21P2S2
Molecular Weight1810.42 g/mol
Exact Mass1809.11
IUPAC Name[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.N.N
InChIInChI=1S/C89H160N6O21P2S2.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-39-45-59-82(99)109-67-74(115-84(101)61-47-41-35-29-25-31-37-43-53-63-90-80(97)57-51-49-55-78-86-76(71-119-78)92-88(103)94-86)69-113-117(105,106)111-65-73(96)66-112-118(107,108)114-70-75(68-110-83(100)60-46-40-34-28-24-22-20-18-16-14-12-10-8-6-4-2)116-85(102)62-48-42-36-30-26-32-38-44-54-64-91-81(98)58-52-50-56-79-87-77(72-120-79)93-89(104)95-87;;/h17-20,73-79,86-87,96H,3-16,21-72H2,1-2H3,(H,90,97)(H,91,98)(H,105,106)(H,107,108)(H2,92,94,103)(H2,93,95,104);2*1H3/b19-17-,20-18-;;/t74-,75-,76+,77+,78+,79+,86+,87+;;/m1../s1
InChIKeyRYWYJBUWDLVFKA-NZYBNWJTSA-N
XLogP19.41
TPSA447.41 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds82
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.42
LogP ≤ 519.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane with MolForge

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Related Compounds

CID 171371270
CID 171371270
[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 46891753
[(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
azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 131879601
[3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 138303562
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 118702172
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
CID 118702740
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 131766883
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
CID 131766858
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 118702760
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 118702059
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 118702115

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane?
The IUPAC name of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane (CID 171376292) is [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane.
What is the SMILES notation for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane?
The canonical SMILES for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.N.N.
What is the InChIKey of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane?
The InChIKey is RYWYJBUWDLVFKA-NZYBNWJTSA-N. The full InChI is InChI=1S/C89H160N6O21P2S2.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-39-45-59-82(99)109-67-74(115-84(101)61-47-41-35-29-25-31-37-43-53-63-90-80(97)57-51-49-55-78-86-76(71-119-78)92-88(103)94-86)69-113-117(105,106)111-65-73(96)66-112-118(107,108)114-70-75(68-110-83(100)60-46-40-34-28-24-22-20-18-16-14-12-10-8-6-4-2)116-85(102)62-48-42-36-30-26-32-38-44-54-64-91-81(98)58-52-50-56-79-87-77(72-120-79)93-89(104)95-87;;/h17-20,73-79,86-87,96H,3-16,21-72H2,1-2H3,(H,90,97)(H,91,98)(H,105,106)(H,107,108)(H2,92,94,103)(H2,93,95,104);2*1H3/b19-17-,20-18-;;/t74-,75-,76+,77+,78+,79+,86+,87+;;/m1../s1.
What are the key properties of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane?
[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane has a molecular weight of 1810.42 g/mol, XLogP of 19.41, 82 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane is sourced from PubChem (CID 171376292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).