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

C15H20N2O7 — CID 155040596

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H20N2O7/c18-11(16-10(15(23)24)5-8-14(21)22)4-2-1-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9H2,(H,16,18)(H,21,22)(H,23,24)
InChIKeyKOWIDELKBOMETP-UHFFFAOYSA-N
MW340.33 g/mol
LogP-0.09
Rot. Bonds11

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

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid (PubChem CID 155040596) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid
PubChem CID155040596
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H20N2O7/c18-11(16-10(15(23)24)5-8-14(21)22)4-2-1-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9H2,(H,16,18)(H,21,22)(H,23,24)
InChIKeyKOWIDELKBOMETP-UHFFFAOYSA-N
XLogP-0.09
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(3-Carboxy-acryloylamino)-pentanedioic acid
CID 14728496
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
CID 14728495
N-Acryloyl-L-glutamic acid
CID 22842573
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402
2-[(2-Aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171404
(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290400
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290419
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid (CID 155040596) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid?
The InChIKey is KOWIDELKBOMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c18-11(16-10(15(23)24)5-8-14(21)22)4-2-1-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9H2,(H,16,18)(H,21,22)(H,23,24).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid has a molecular weight of 340.33 g/mol, XLogP of -0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanedioic acid is sourced from PubChem (CID 155040596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).