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

C16H26N2O4 — CID 90047564

IUPAC6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid
SMILESO=C(O)CCCCCNCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O4/c19-14-9-10-15(20)18(14)13-7-2-1-5-11-17-12-6-3-4-8-16(21)22/h9-10,17H,1-8,11-13H2,(H,21,22)
InChIKeyGPFYXJIUACCBRO-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.71
Rot. Bonds13

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

6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid (PubChem CID 90047564) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid.

Molecular Properties

Compound Name6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid
PubChem CID90047564
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid
SMILESO=C(O)CCCCCNCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N2O4/c19-14-9-10-15(20)18(14)13-7-2-1-5-11-17-12-6-3-4-8-16(21)22/h9-10,17H,1-8,11-13H2,(H,21,22)
InChIKeyGPFYXJIUACCBRO-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.71
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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Related Compounds

6-Maleimidohexanoic acid
CID 573683
6-Acrylamidohexanoic Acid
CID 324200
12-Maleimido-dodecanoic Acid
CID 15256755
(Z)-6-(3-Carboxyacrylamido)hexanoic acid
CID 5384149
6-Methylacrylamidohexanoic acid
CID 54131804
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
N-dodecylprop-2-enamide;6-(prop-2-enoylamino)hexanoic acid
CID 174555333
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
6-(2,5-Dioxopyrrol-1-yl)-2-fluorohexanoic acid
CID 175311184
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 176207459

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid?
The IUPAC name of 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid (CID 90047564) is 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid.
What is the SMILES notation for 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid?
The canonical SMILES for 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid is O=C(O)CCCCCNCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid?
The InChIKey is GPFYXJIUACCBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c19-14-9-10-15(20)18(14)13-7-2-1-5-11-17-12-6-3-4-8-16(21)22/h9-10,17H,1-8,11-13H2,(H,21,22).
What are the key properties of 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid?
6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoic acid has a molecular weight of 310.39 g/mol, XLogP of 1.71, 13 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)hexylamino]hexanoic acid is sourced from PubChem (CID 90047564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).