2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate

C79H127NO9S4 — CID 158171895

IUPAC2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate
SMILESCCCCCOc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.CCOC(=O)CC[C@H](NCC(O)COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C43H69NO7S2.C36H58O2S2/c1-17-49-35(46)20-19-34(38(48)50-18-2)44-25-27(45)26-51-37-32(41(9,10)11)23-29(24-33(37)42(12,13)14)53-43(15,16)52-28-21-30(39(3,4)5)36(47)31(22-28)40(6,7)8;1-16-17-18-19-38-31-28(34(8,9)10)22-25(23-29(31)35(11,12)13)40-36(14,15)39-24-20-26(32(2,3)4)30(37)27(21-24)33(5,6)7/h21-24,27,34,44-45,47H,17-20,25-26H2,1-16H3;20-23,37H,16-19H2,1-15H3/t27?,34-;/m0./s1
InChIKeyFXOAJNQBUBMTKM-QTJFCDNMSA-N
MW1363.15 g/mol
LogP21.58
Rot. Bonds25

About 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate (PubChem CID 158171895) has the molecular formula C79H127NO9S4 and a molecular weight of 1363.15 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate
PubChem CID158171895
Molecular FormulaC79H127NO9S4
Molecular Weight1363.15 g/mol
Exact Mass1361.84
IUPAC Name2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate
SMILESCCCCCOc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.CCOC(=O)CC[C@H](NCC(O)COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C43H69NO7S2.C36H58O2S2/c1-17-49-35(46)20-19-34(38(48)50-18-2)44-25-27(45)26-51-37-32(41(9,10)11)23-29(24-33(37)42(12,13)14)53-43(15,16)52-28-21-30(39(3,4)5)36(47)31(22-28)40(6,7)8;1-16-17-18-19-38-31-28(34(8,9)10)22-25(23-29(31)35(11,12)13)40-36(14,15)39-24-20-26(32(2,3)4)30(37)27(21-24)33(5,6)7/h21-24,27,34,44-45,47H,17-20,25-26H2,1-16H3;20-23,37H,16-19H2,1-15H3/t27?,34-;/m0./s1
InChIKeyFXOAJNQBUBMTKM-QTJFCDNMSA-N
XLogP21.58
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.15
LogP ≤ 521.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate with MolForge

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Related Compounds

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate;methane
CID 159298727
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol
CID 11456095
2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid
CID 142091621
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
(2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol
CID 58593369
(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol
CID 11628737
(2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol
CID 143442674
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
(2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol
CID 91470428
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
CID 139673761
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
CID 89228524

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate?
The IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate (CID 158171895) is 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate is CCCCCOc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.CCOC(=O)CC[C@H](NCC(O)COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C)C(=O)OCC.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate?
The InChIKey is FXOAJNQBUBMTKM-QTJFCDNMSA-N. The full InChI is InChI=1S/C43H69NO7S2.C36H58O2S2/c1-17-49-35(46)20-19-34(38(48)50-18-2)44-25-27(45)26-51-37-32(41(9,10)11)23-29(24-33(37)42(12,13)14)53-43(15,16)52-28-21-30(39(3,4)5)36(47)31(22-28)40(6,7)8;1-16-17-18-19-38-31-28(34(8,9)10)22-25(23-29(31)35(11,12)13)40-36(14,15)39-24-20-26(32(2,3)4)30(37)27(21-24)33(5,6)7/h21-24,27,34,44-45,47H,17-20,25-26H2,1-16H3;20-23,37H,16-19H2,1-15H3/t27?,34-;/m0./s1.
What are the key properties of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate?
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate has a molecular weight of 1363.15 g/mol, XLogP of 21.58, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-pentoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;diethyl (2S)-2-[[3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-hydroxypropyl]amino]pentanedioate is sourced from PubChem (CID 158171895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).