4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate

C20H21N3O9 — CID 19814089

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H21N3O9/c21-13(31-18(28)3-1-11-22-14(24)6-7-15(22)25)5-10-20(30)32-19(29)4-2-12-23-16(26)8-9-17(23)27/h6-9,21H,1-5,10-12H2/b21-13+
InChIKeyJYFADKZWWTZNRT-FYJGNVAPSA-N
MW447.40 g/mol
LogP-0.23
Rot. Bonds11

About 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate

4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate (PubChem CID 19814089) has the molecular formula C20H21N3O9 and a molecular weight of 447.40 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate
PubChem CID19814089
Molecular FormulaC20H21N3O9
Molecular Weight447.40 g/mol
Exact Mass447.13
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H21N3O9/c21-13(31-18(28)3-1-11-22-14(24)6-7-15(22)25)5-10-20(30)32-19(29)4-2-12-23-16(26)8-9-17(23)27/h6-9,21H,1-5,10-12H2/b21-13+
InChIKeyJYFADKZWWTZNRT-FYJGNVAPSA-N
XLogP-0.23
TPSA168.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dioxopyrrol-1-yl)butanoyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87396636

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate (CID 19814089) is 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate is [H]/N=C(\CCC(=O)OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate?
The InChIKey is JYFADKZWWTZNRT-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H21N3O9/c21-13(31-18(28)3-1-11-22-14(24)6-7-15(22)25)5-10-20(30)32-19(29)4-2-12-23-16(26)8-9-17(23)27/h6-9,21H,1-5,10-12H2/b21-13+.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate?
4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate has a molecular weight of 447.40 g/mol, XLogP of -0.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoyl 4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-4-iminobutanoate is sourced from PubChem (CID 19814089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).