N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide

C46H78F2N6O6S3Si2 — CID 155636518

IUPACN'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
SMILESCCCCCCCCCCCCSC(=S)SCC(C#N)CC(C(N)=O)C(C)(C#N)CCC(=O)Nc1ccn(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C46H78F2N6O6S3Si2/c1-13-14-15-16-17-18-19-20-21-22-27-62-42(61)63-31-33(29-49)28-34(39(51)56)45(8,32-50)25-23-37(55)52-36-24-26-54(41(57)53-36)40-46(47,48)38(60-65(11,12)44(5,6)7)35(59-40)30-58-64(9,10)43(2,3)4/h24,26,33-35,38,40H,13-23,25,27-28,30-31H2,1-12H3,(H2,51,56)(H,52,53,55,57)
InChIKeyWPPSESJUOQYEEX-UHFFFAOYSA-N
MW1001.53 g/mol
LogP11.74
Rot. Bonds27

About N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide

N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide (PubChem CID 155636518) has the molecular formula C46H78F2N6O6S3Si2 and a molecular weight of 1001.53 g/mol. Its IUPAC name is N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide.

Molecular Properties

Compound NameN'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
PubChem CID155636518
Molecular FormulaC46H78F2N6O6S3Si2
Molecular Weight1001.53 g/mol
Exact Mass1000.47
IUPAC NameN'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
SMILESCCCCCCCCCCCCSC(=S)SCC(C#N)CC(C(N)=O)C(C)(C#N)CCC(=O)Nc1ccn(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C46H78F2N6O6S3Si2/c1-13-14-15-16-17-18-19-20-21-22-27-62-42(61)63-31-33(29-49)28-34(39(51)56)45(8,32-50)25-23-37(55)52-36-24-26-54(41(57)53-36)40-46(47,48)38(60-65(11,12)44(5,6)7)35(59-40)30-58-64(9,10)43(2,3)4/h24,26,33-35,38,40H,13-23,25,27-28,30-31H2,1-12H3,(H2,51,56)(H,52,53,55,57)
InChIKeyWPPSESJUOQYEEX-UHFFFAOYSA-N
XLogP11.74
TPSA182.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.53
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide?
The IUPAC name of N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide (CID 155636518) is N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide.
What is the SMILES notation for N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide?
The canonical SMILES for N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide is CCCCCCCCCCCCSC(=S)SCC(C#N)CC(C(N)=O)C(C)(C#N)CCC(=O)Nc1ccn(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1.
What is the InChIKey of N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide?
The InChIKey is WPPSESJUOQYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78F2N6O6S3Si2/c1-13-14-15-16-17-18-19-20-21-22-27-62-42(61)63-31-33(29-49)28-34(39(51)56)45(8,32-50)25-23-37(55)52-36-24-26-54(41(57)53-36)40-46(47,48)38(60-65(11,12)44(5,6)7)35(59-40)30-58-64(9,10)43(2,3)4/h24,26,33-35,38,40H,13-23,25,27-28,30-31H2,1-12H3,(H2,51,56)(H,52,53,55,57).
What are the key properties of N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide?
N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide has a molecular weight of 1001.53 g/mol, XLogP of 11.74, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide is sourced from PubChem (CID 155636518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).