2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C40H60N2O8S2 — CID 88797167

About 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 88797167) has the molecular formula C40H60N2O8S2 and a molecular weight of 761.06 g/mol. Its IUPAC name is 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 88797167
• Molecular Formula: C40H60N2O8S2
• Molecular Weight: 761.06 g/mol
• Exact Mass: 760.38
• IUPAC Name: 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OCCSNC(=O)C(=O)NSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C40H60N2O8S2/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-17-19-51-41-35(47)36(48)42-52-20-18-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)
• InChIKey: MDBHBJMJOZVUCF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.06
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 88797167) is 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCSNC(=O)C(=O)NSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is MDBHBJMJOZVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O8S2/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-17-19-51-41-35(47)36(48)42-52-20-18-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48).

What are the key properties of 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 761.06 g/mol, XLogP of 7.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 88797167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).