4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

C18H21N3O7 — CID 167360810

IUPAC4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCCCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N3O7/c22-13(7-8-18(27)28)19(11-12-21-16(25)5-6-17(21)26)9-1-2-10-20-14(23)3-4-15(20)24/h3-6H,1-2,7-12H2,(H,27,28)
InChIKeyDBFPLUVQNBIQGZ-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.69
Rot. Bonds11

About 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 167360810) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID167360810
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCCCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N3O7/c22-13(7-8-18(27)28)19(11-12-21-16(25)5-6-17(21)26)9-1-2-10-20-14(23)3-4-15(20)24/h3-6H,1-2,7-12H2,(H,27,28)
InChIKeyDBFPLUVQNBIQGZ-UHFFFAOYSA-N
XLogP-0.69
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 167360810) is 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCCCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DBFPLUVQNBIQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c22-13(7-8-18(27)28)19(11-12-21-16(25)5-6-17(21)26)9-1-2-10-20-14(23)3-4-15(20)24/h3-6H,1-2,7-12H2,(H,27,28).
What are the key properties of 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 391.38 g/mol, XLogP of -0.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167360810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).