4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

C18H21N3O5 — CID 146416243

IUPAC4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC=C1C=CC(=O)N1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C18H21N3O5/c1-13-3-5-16(23)20(13)11-9-19(15(22)7-8-18(25)26)10-12-21-14(2)4-6-17(21)24/h3-6H,1-2,7-12H2,(H,25,26)
InChIKeyHDYZJSXIXPTFRU-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.50
Rot. Bonds9

About 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 146416243) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID146416243
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC=C1C=CC(=O)N1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C18H21N3O5/c1-13-3-5-16(23)20(13)11-9-19(15(22)7-8-18(25)26)10-12-21-14(2)4-6-17(21)24/h3-6H,1-2,7-12H2,(H,25,26)
InChIKeyHDYZJSXIXPTFRU-UHFFFAOYSA-N
XLogP0.50
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 77106255
4-(2-Methylidene-5-oxopyrrol-1-yl)butanoic acid
CID 126589476
4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 146416271
4-[4-(2,5-Dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 167360810
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 169683107
4-[Methyl-(1-methyl-6-oxopyridine-2-carbonyl)amino]butanoic acid
CID 120513926
4-[3-(2-Methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
CID 158077530

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 146416243) is 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is C=C1C=CC(=O)N1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is HDYZJSXIXPTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-13-3-5-16(23)20(13)11-9-19(15(22)7-8-18(25)26)10-12-21-14(2)4-6-17(21)24/h3-6H,1-2,7-12H2,(H,25,26).
What are the key properties of 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 359.38 g/mol, XLogP of 0.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146416243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).