[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate

C14H19N3O6 — CID 87298428

IUPAC[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCC(C(=O)ONC(=O)CCC(N)=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c1-2-3-4-9(17-12(20)7-8-13(17)21)14(22)23-16-11(19)6-5-10(15)18/h7-9H,2-6H2,1H3,(H2,15,18)(H,16,19)
InChIKeyBUGFUWSXYRYYDL-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.69
Rot. Bonds8

About [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate

[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 87298428) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID87298428
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCC(C(=O)ONC(=O)CCC(N)=O)N1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c1-2-3-4-9(17-12(20)7-8-13(17)21)14(22)23-16-11(19)6-5-10(15)18/h7-9H,2-6H2,1H3,(H2,15,18)(H,16,19)
InChIKeyBUGFUWSXYRYYDL-UHFFFAOYSA-N
XLogP-0.69
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate (CID 87298428) is [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCC(C(=O)ONC(=O)CCC(N)=O)N1C(=O)C=CC1=O.
What is the InChIKey of [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is BUGFUWSXYRYYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-2-3-4-9(17-12(20)7-8-13(17)21)14(22)23-16-11(19)6-5-10(15)18/h7-9H,2-6H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate?
[(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 325.32 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 87298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).