6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid

C16H24N2O5 — CID 121320679

IUPAC6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H24N2O5/c19-13(17-11-5-1-4-8-16(22)23)7-3-2-6-12-18-14(20)9-10-15(18)21/h9-10H,1-8,11-12H2,(H,17,19)(H,22,23)
InChIKeyISHBSENEIGLQEH-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.23
Rot. Bonds12

About 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid

6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (PubChem CID 121320679) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
PubChem CID121320679
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H24N2O5/c19-13(17-11-5-1-4-8-16(22)23)7-3-2-6-12-18-14(20)9-10-15(18)21/h9-10H,1-8,11-12H2,(H,17,19)(H,22,23)
InChIKeyISHBSENEIGLQEH-UHFFFAOYSA-N
XLogP1.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The IUPAC name of 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (CID 121320679) is 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The InChIKey is ISHBSENEIGLQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c19-13(17-11-5-1-4-8-16(22)23)7-3-2-6-12-18-14(20)9-10-15(18)21/h9-10H,1-8,11-12H2,(H,17,19)(H,22,23).
What are the key properties of 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 121320679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).