[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C15H20N2O6 — CID 155274352

IUPAC[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H20N2O6/c1-2-6-14(21)17(11-18)23-15(22)7-4-3-5-10-16-12(19)8-9-13(16)20/h8-9,11H,2-7,10H2,1H3
InChIKeyMKPLTUZZJRJOLS-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.72
Rot. Bonds9

About [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 155274352) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID155274352
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H20N2O6/c1-2-6-14(21)17(11-18)23-15(22)7-4-3-5-10-16-12(19)8-9-13(16)20/h8-9,11H,2-7,10H2,1H3
InChIKeyMKPLTUZZJRJOLS-UHFFFAOYSA-N
XLogP0.72
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 155274352) is [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCC(=O)N(C=O)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is MKPLTUZZJRJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-2-6-14(21)17(11-18)23-15(22)7-4-3-5-10-16-12(19)8-9-13(16)20/h8-9,11H,2-7,10H2,1H3.
What are the key properties of [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 324.33 g/mol, XLogP of 0.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 155274352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).