2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C21H31N5O11 — CID 4251659

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31N5O11/c27-15(22-4-1-5-26-16(28)2-3-17(26)29)10-24(12-19(32)33)8-6-23(11-18(30)31)7-9-25(13-20(34)35)14-21(36)37/h2-3H,1,4-14H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeySQRIXCBTRMYNKH-UHFFFAOYSA-N
MW529.50 g/mol
LogP-3.34
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 4251659) has the molecular formula C21H31N5O11 and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID4251659
Molecular FormulaC21H31N5O11
Molecular Weight529.50 g/mol
Exact Mass529.20
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H31N5O11/c27-15(22-4-1-5-26-16(28)2-3-17(26)29)10-24(12-19(32)33)8-6-23(11-18(30)31)7-9-25(13-20(34)35)14-21(36)37/h2-3H,1,4-14H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeySQRIXCBTRMYNKH-UHFFFAOYSA-N
XLogP-3.34
TPSA225.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 5-3.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

Matraxetan
CID 66893931
2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
Maleimide-NOTA
CID 89884074
Maleimido-mono-amide-DOTA
CID 162420653
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
[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
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 43635891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 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) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is SQRIXCBTRMYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O11/c27-15(22-4-1-5-26-16(28)2-3-17(26)29)10-24(12-19(32)33)8-6-23(11-18(30)31)7-9-25(13-20(34)35)14-21(36)37/h2-3H,1,4-14H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 529.50 g/mol, XLogP of -3.34, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 4251659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).