2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid

C18H21N5O8 — CID 134285721

IUPAC2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N5O8/c24-12(19-5-7-22-14(26)1-2-15(22)27)9-21(11-18(30)31)10-13(25)20-6-8-23-16(28)3-4-17(23)29/h1-4H,5-11H2,(H,19,24)(H,20,25)(H,30,31)
InChIKeyQGHLQVSGOWLFDN-UHFFFAOYSA-N
MW435.39 g/mol
LogP-3.54
Rot. Bonds12

About 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid

2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 134285721) has the molecular formula C18H21N5O8 and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID134285721
Molecular FormulaC18H21N5O8
Molecular Weight435.39 g/mol
Exact Mass435.14
IUPAC Name2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N5O8/c24-12(19-5-7-22-14(26)1-2-15(22)27)9-21(11-18(30)31)10-13(25)20-6-8-23-16(28)3-4-17(23)29/h1-4H,5-11H2,(H,19,24)(H,20,25)(H,30,31)
InChIKeyQGHLQVSGOWLFDN-UHFFFAOYSA-N
XLogP-3.54
TPSA173.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 5-3.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Matraxetan
CID 66893931
2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
Maleimide-NOTA
CID 89884074
Maleimido-mono-amide-DOTA
CID 162420653
1-[2-(1,4,7,10-Tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 171317704
1-[2-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 171317708
Maleimido-mono-amide-NOTA TFA Salt (Technical Grade)
CID 171364382
Maleimido-mono-amide-DTPA (TFA)
CID 171364390
2-[4,7-Bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydron;2,2,2-trifluoroacetic acid;hexafluorophosphate
CID 171663467
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 4251659
[N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide
CID 10744415
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-ethylpyrrole-2,5-dione
CID 19812782

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid (CID 134285721) is 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is QGHLQVSGOWLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O8/c24-12(19-5-7-22-14(26)1-2-15(22)27)9-21(11-18(30)31)10-13(25)20-6-8-23-16(28)3-4-17(23)29/h1-4H,5-11H2,(H,19,24)(H,20,25)(H,30,31).
What are the key properties of 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 435.39 g/mol, XLogP of -3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 134285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).