[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C14H19N3O6 — CID 24763224

IUPAC[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c15-10(18)5-6-11(19)16-23-14(22)4-2-1-3-9-17-12(20)7-8-13(17)21/h7-8H,1-6,9H2,(H2,15,18)(H,16,19)
InChIKeyCKLAIRBQHGNHJV-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.69
Rot. Bonds9

About [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 24763224) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID24763224
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c15-10(18)5-6-11(19)16-23-14(22)4-2-1-3-9-17-12(20)7-8-13(17)21/h7-8H,1-6,9H2,(H2,15,18)(H,16,19)
InChIKeyCKLAIRBQHGNHJV-UHFFFAOYSA-N
XLogP-0.69
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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': '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 [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 24763224) is [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate is NC(=O)CCC(=O)NOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is CKLAIRBQHGNHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c15-10(18)5-6-11(19)16-23-14(22)4-2-1-3-9-17-12(20)7-8-13(17)21/h7-8H,1-6,9H2,(H2,15,18)(H,16,19).
What are the key properties of [(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[(4-amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 325.32 g/mol, XLogP of -0.69, 9 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] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 24763224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).