[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate

C53H73F26N4O11PS — CID 42599879

IUPAC[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C53H73F26N4O11PS/c54-42(55,44(58,59)46(62,63)48(66,67)50(70,71)52(74,75)76)25-17-9-5-1-3-7-13-23-38(86)91-30-33(94-39(87)24-14-8-4-2-6-10-18-26-43(56,57)45(60,61)47(64,65)49(68,69)51(72,73)53(77,78)79)31-93-95(89,90)92-29-28-81-37(85)21-12-11-19-27-80-36(84)22-16-15-20-35-40-34(32-96-35)82-41(88)83-40/h33-35,40H,1-32H2,(H,80,84)(H,81,85)(H,89,90)(H2,82,83,88)/t33-,34+,35+,40+/m1/s1
InChIKeyPHGBHNNEKMKEMC-GGUWWXLASA-N
MW1499.17 g/mol
LogP15.59
Rot. Bonds49

About [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate

[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate (PubChem CID 42599879) has the molecular formula C53H73F26N4O11PS and a molecular weight of 1499.17 g/mol. Its IUPAC name is [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
PubChem CID42599879
Molecular FormulaC53H73F26N4O11PS
Molecular Weight1499.17 g/mol
Exact Mass1498.43
IUPAC Name[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C53H73F26N4O11PS/c54-42(55,44(58,59)46(62,63)48(66,67)50(70,71)52(74,75)76)25-17-9-5-1-3-7-13-23-38(86)91-30-33(94-39(87)24-14-8-4-2-6-10-18-26-43(56,57)45(60,61)47(64,65)49(68,69)51(72,73)53(77,78)79)31-93-95(89,90)92-29-28-81-37(85)21-12-11-19-27-80-36(84)22-16-15-20-35-40-34(32-96-35)82-41(88)83-40/h33-35,40H,1-32H2,(H,80,84)(H,81,85)(H,89,90)(H2,82,83,88)/t33-,34+,35+,40+/m1/s1
InChIKeyPHGBHNNEKMKEMC-GGUWWXLASA-N
XLogP15.59
TPSA207.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.17
LogP ≤ 515.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate with MolForge

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Related Compounds

[(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
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-[[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
[(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
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
[(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
[3-[[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate
CID 174993031
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
CID 15603995
6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid
CID 58835584
[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid
CID 95710344
CID 20798602
CID 20798602

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The IUPAC name of [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate (CID 42599879) is [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate.
What is the SMILES notation for [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The canonical SMILES for [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The InChIKey is PHGBHNNEKMKEMC-GGUWWXLASA-N. The full InChI is InChI=1S/C53H73F26N4O11PS/c54-42(55,44(58,59)46(62,63)48(66,67)50(70,71)52(74,75)76)25-17-9-5-1-3-7-13-23-38(86)91-30-33(94-39(87)24-14-8-4-2-6-10-18-26-43(56,57)45(60,61)47(64,65)49(68,69)51(72,73)53(77,78)79)31-93-95(89,90)92-29-28-81-37(85)21-12-11-19-27-80-36(84)22-16-15-20-35-40-34(32-96-35)82-41(88)83-40/h33-35,40H,1-32H2,(H,80,84)(H,81,85)(H,89,90)(H2,82,83,88)/t33-,34+,35+,40+/m1/s1.
What are the key properties of [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
[(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate has a molecular weight of 1499.17 g/mol, XLogP of 15.59, 49 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)propyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate is sourced from PubChem (CID 42599879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).