N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide

C40H63NO3S4 — CID 139386544

IUPACN-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCNC(=O)CCCCC2CCSS2)c1
InChIInChI=1S/C40H63NO3S4/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)46-40(12,13)47-28-24-31(38(7,8)9)35(44)32(25-28)39(10,11)19-20-41-33(42)17-15-14-16-26-18-21-45-48-26/h22-26,43-44H,14-21H2,1-13H3,(H,41,42)
InChIKeyKHJOXBIOBSGICI-UHFFFAOYSA-N
MW734.22 g/mol
LogP12.11
Rot. Bonds13

About N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide

N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 139386544) has the molecular formula C40H63NO3S4 and a molecular weight of 734.22 g/mol. Its IUPAC name is N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID139386544
Molecular FormulaC40H63NO3S4
Molecular Weight734.22 g/mol
Exact Mass733.37
IUPAC NameN-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCNC(=O)CCCCC2CCSS2)c1
InChIInChI=1S/C40H63NO3S4/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)46-40(12,13)47-28-24-31(38(7,8)9)35(44)32(25-28)39(10,11)19-20-41-33(42)17-15-14-16-26-18-21-45-48-26/h22-26,43-44H,14-21H2,1-13H3,(H,41,42)
InChIKeyKHJOXBIOBSGICI-UHFFFAOYSA-N
XLogP12.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.22
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide (CID 139386544) is N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCNC(=O)CCCCC2CCSS2)c1.
What is the InChIKey of N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is KHJOXBIOBSGICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63NO3S4/c1-36(2,3)29-22-27(23-30(34(29)43)37(4,5)6)46-40(12,13)47-28-24-31(38(7,8)9)35(44)32(25-28)39(10,11)19-20-41-33(42)17-15-14-16-26-18-21-45-48-26/h22-26,43-44H,14-21H2,1-13H3,(H,41,42).
What are the key properties of N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide?
N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 734.22 g/mol, XLogP of 12.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 139386544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).