3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate

C94H157F9N4O38P2S8 — CID 161444061

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
SMILESCCSC(=O)SC(C)(C#N)CCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)OP(F)P.NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C39H71NO16S3.C29H59NO15.C9H14FNO2P2S3.C9H13NO3S2.C8F8O2/c1-3-58-38(57)59-39(2,35-40)8-6-36(41)5-4-9-44-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45-10-7-37(42)43;30-2-4-34-6-8-36-10-12-38-14-16-40-18-20-42-22-24-44-26-28-45-27-25-43-23-21-41-19-17-39-15-13-37-11-9-35-7-5-33-3-1-29(31)32;1-3-17-8(16)18-9(2,6-11)5-4-7(12)13-15(10)14;1-3-14-8(13)15-9(2,6-10)5-4-7(11)12;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16/h3-34H2,1-2H3,(H,42,43);1-28,30H2,(H,31,32);3-5,14H2,1-2H3;3-5H2,1-2H3,(H,11,12);
InChIKeyVZQUNMWVAHEREB-UHFFFAOYSA-N
MW2440.75 g/mol
LogP13.52
Rot. Bonds101

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate (PubChem CID 161444061) has the molecular formula C94H157F9N4O38P2S8 and a molecular weight of 2440.75 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
PubChem CID161444061
Molecular FormulaC94H157F9N4O38P2S8
Molecular Weight2440.75 g/mol
Exact Mass2438.76
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
SMILESCCSC(=O)SC(C)(C#N)CCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)OP(F)P.NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C39H71NO16S3.C29H59NO15.C9H14FNO2P2S3.C9H13NO3S2.C8F8O2/c1-3-58-38(57)59-39(2,35-40)8-6-36(41)5-4-9-44-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45-10-7-37(42)43;30-2-4-34-6-8-36-10-12-38-14-16-40-18-20-42-22-24-44-26-28-45-27-25-43-23-21-41-19-17-39-15-13-37-11-9-35-7-5-33-3-1-29(31)32;1-3-17-8(16)18-9(2,6-11)5-4-7(12)13-15(10)14;1-3-14-8(13)15-9(2,6-10)5-4-7(11)12;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16/h3-34H2,1-2H3,(H,42,43);1-28,30H2,(H,31,32);3-5,14H2,1-2H3;3-5H2,1-2H3,(H,11,12);
InChIKeyVZQUNMWVAHEREB-UHFFFAOYSA-N
XLogP13.52
TPSA536.01 Ų
H-Bond Donors4
H-Bond Acceptors47
Rotatable Bonds101
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.75
LogP ≤ 513.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate (CID 161444061) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate is CCSC(=O)SC(C)(C#N)CCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.CCSC(=S)SC(C)(C#N)CCC(=O)OP(F)P.NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate?
The InChIKey is VZQUNMWVAHEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO16S3.C29H59NO15.C9H14FNO2P2S3.C9H13NO3S2.C8F8O2/c1-3-58-38(57)59-39(2,35-40)8-6-36(41)5-4-9-44-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45-10-7-37(42)43;30-2-4-34-6-8-36-10-12-38-14-16-40-18-20-42-22-24-44-26-28-45-27-25-43-23-21-41-19-17-39-15-13-37-11-9-35-7-5-33-3-1-29(31)32;1-3-17-8(16)18-9(2,6-11)5-4-7(12)13-15(10)14;1-3-14-8(13)15-9(2,6-10)5-4-7(11)12;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16/h3-34H2,1-2H3,(H,42,43);1-28,30H2,(H,31,32);3-5,14H2,1-2H3;3-5H2,1-2H3,(H,11,12);.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate has a molecular weight of 2440.75 g/mol, XLogP of 13.52, 101 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;4-cyano-4-ethylsulfanylcarbonylsulfanylpentanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-cyano-7-ethylsulfanylcarbothioylsulfanyl-4-oxooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;[fluoro(phosphanyl)phosphanyl] 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 161444061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).