2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid

C18H28N4O6 — CID 67891266

IUPAC2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H28N4O6/c23-15-3-4-16(24)22(15)6-2-1-5-19-7-9-20(13-17(25)26)11-12-21(10-8-19)14-18(27)28/h3-4H,1-2,5-14H2,(H,25,26)(H,27,28)
InChIKeyQZVZTNKPXBCVSO-UHFFFAOYSA-N
MW396.44 g/mol
LogP-1.22
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 67891266) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID67891266
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H28N4O6/c23-15-3-4-16(24)22(15)6-2-1-5-19-7-9-20(13-17(25)26)11-12-21(10-8-19)14-18(27)28/h3-4H,1-2,5-14H2,(H,25,26)(H,27,28)
InChIKeyQZVZTNKPXBCVSO-UHFFFAOYSA-N
XLogP-1.22
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Maleimide-NOTA
CID 89884074
2,2'-((2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)azanediyl)diacetic acid
CID 12968596
[((7-Maleimidoheptyl)imino)bis(ethylenenitrilo)]tetraacetic acid
CID 19693325
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-ethylpyrrole-2,5-dione
CID 19812782
2-[4-(Carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891262
2-[4-(Carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891906
2-[4,7-Bis(carboxymethyl)-5-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 71027472
2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]acetic acid
CID 134451540
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322772
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322833
2-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
CID 146425686
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
CID 153397236

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid (CID 67891266) is 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is QZVZTNKPXBCVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c23-15-3-4-16(24)22(15)6-2-1-5-19-7-9-20(13-17(25)26)11-12-21(10-8-19)14-18(27)28/h3-4H,1-2,5-14H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 396.44 g/mol, XLogP of -1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 67891266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).