tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate

C22H26N2O6 — CID 155647649

IUPACtert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(29)20(28)15-8-10-16(11-9-15)23-17(25)7-5-4-6-14-24-18(26)12-13-19(24)27/h8-13H,4-7,14H2,1-3H3,(H,23,25)
InChIKeyWQJGIHKCHNOEOC-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.63
Rot. Bonds9

About tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate

tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate (PubChem CID 155647649) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate
PubChem CID155647649
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nametert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(29)20(28)15-8-10-16(11-9-15)23-17(25)7-5-4-6-14-24-18(26)12-13-19(24)27/h8-13H,4-7,14H2,1-3H3,(H,23,25)
InChIKeyWQJGIHKCHNOEOC-UHFFFAOYSA-N
XLogP2.63
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate (CID 155647649) is tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate?
The InChIKey is WQJGIHKCHNOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)30-21(29)20(28)15-8-10-16(11-9-15)23-17(25)7-5-4-6-14-24-18(26)12-13-19(24)27/h8-13H,4-7,14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate?
tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate has a molecular weight of 414.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-2-oxoacetate is sourced from PubChem (CID 155647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).