3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

C92H106N4O16 — CID 89024827

IUPAC3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCN1C(=O)C(CC(C2C(=O)N(CCCCCCOc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cccc(C(=O)Oc7ccc(C(=O)Oc8ccc(-c9ccc(OCCC)cc9)cc8)cc7)c6)cc5)cc4)cc3)C(=O)C2C(C)(C)C)N2CCCC2=O)C(C(CC(C)(C)C)N2CCCC2=O)C1=O
InChIInChI=1S/C92H106N4O16/c1-9-11-12-13-14-15-18-52-95-83(99)75(80(84(95)100)77(60-91(3,4)5)94-55-23-27-79(94)98)59-76(93-54-22-26-78(93)97)81-82(92(6,7)8)86(102)96(85(81)101)53-19-16-17-20-57-108-70-42-30-62(31-43-70)64-34-46-72(47-35-64)110-88(104)66-38-50-74(51-39-66)112-90(106)68-25-21-24-67(58-68)89(105)111-73-48-36-65(37-49-73)87(103)109-71-44-32-63(33-45-71)61-28-40-69(41-29-61)107-56-10-2/h21,24-25,28-51,58,75-77,80-82H,9-20,22-23,26-27,52-57,59-60H2,1-8H3
InChIKeyKWJSCQCOIFGJHJ-UHFFFAOYSA-N
MW1523.87 g/mol
LogP17.43
Rot. Bonds36

About 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (PubChem CID 89024827) has the molecular formula C92H106N4O16 and a molecular weight of 1523.87 g/mol. Its IUPAC name is 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
PubChem CID89024827
Molecular FormulaC92H106N4O16
Molecular Weight1523.87 g/mol
Exact Mass1522.76
IUPAC Name3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCN1C(=O)C(CC(C2C(=O)N(CCCCCCOc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cccc(C(=O)Oc7ccc(C(=O)Oc8ccc(-c9ccc(OCCC)cc9)cc8)cc7)c6)cc5)cc4)cc3)C(=O)C2C(C)(C)C)N2CCCC2=O)C(C(CC(C)(C)C)N2CCCC2=O)C1=O
InChIInChI=1S/C92H106N4O16/c1-9-11-12-13-14-15-18-52-95-83(99)75(80(84(95)100)77(60-91(3,4)5)94-55-23-27-79(94)98)59-76(93-54-22-26-78(93)97)81-82(92(6,7)8)86(102)96(85(81)101)53-19-16-17-20-57-108-70-42-30-62(31-43-70)64-34-46-72(47-35-64)110-88(104)66-38-50-74(51-39-66)112-90(106)68-25-21-24-67(58-68)89(105)111-73-48-36-65(37-49-73)87(103)109-71-44-32-63(33-45-71)61-28-40-69(41-29-61)107-56-10-2/h21,24-25,28-51,58,75-77,80-82H,9-20,22-23,26-27,52-57,59-60H2,1-8H3
InChIKeyKWJSCQCOIFGJHJ-UHFFFAOYSA-N
XLogP17.43
TPSA239.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.87
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (CID 89024827) is 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is CCCCCCCCCN1C(=O)C(CC(C2C(=O)N(CCCCCCOc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cccc(C(=O)Oc7ccc(C(=O)Oc8ccc(-c9ccc(OCCC)cc9)cc8)cc7)c6)cc5)cc4)cc3)C(=O)C2C(C)(C)C)N2CCCC2=O)C(C(CC(C)(C)C)N2CCCC2=O)C1=O.
What is the InChIKey of 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is KWJSCQCOIFGJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H106N4O16/c1-9-11-12-13-14-15-18-52-95-83(99)75(80(84(95)100)77(60-91(3,4)5)94-55-23-27-79(94)98)59-76(93-54-22-26-78(93)97)81-82(92(6,7)8)86(102)96(85(81)101)53-19-16-17-20-57-108-70-42-30-62(31-43-70)64-34-46-72(47-35-64)110-88(104)66-38-50-74(51-39-66)112-90(106)68-25-21-24-67(58-68)89(105)111-73-48-36-65(37-49-73)87(103)109-71-44-32-63(33-45-71)61-28-40-69(41-29-61)107-56-10-2/h21,24-25,28-51,58,75-77,80-82H,9-20,22-23,26-27,52-57,59-60H2,1-8H3.
What are the key properties of 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 1523.87 g/mol, XLogP of 17.43, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 89024827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).