2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate

C22H32N5O11- — CID 153397236

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C22H33N5O11/c28-16(23-5-1-2-6-27-17(29)3-4-18(27)30)11-24(7-9-25(12-19(31)32)13-20(33)34)8-10-26(14-21(35)36)15-22(37)38/h3-4H,1-2,5-15H2,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-1
InChIKeyJDBALMQLIGONKQ-UHFFFAOYSA-M
MW542.52 g/mol
LogP-4.28
Rot. Bonds21

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate (PubChem CID 153397236) has the molecular formula C22H32N5O11- and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
PubChem CID153397236
Molecular FormulaC22H32N5O11-
Molecular Weight542.52 g/mol
Exact Mass542.21
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C22H33N5O11/c28-16(23-5-1-2-6-27-17(29)3-4-18(27)30)11-24(7-9-25(12-19(31)32)13-20(33)34)8-10-26(14-21(35)36)15-22(37)38/h3-4H,1-2,5-15H2,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-1
InChIKeyJDBALMQLIGONKQ-UHFFFAOYSA-M
XLogP-4.28
TPSA228.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 5-4.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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
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
[((7-Maleimidoheptyl)imino)bis(ethylenenitrilo)]tetraacetic acid
CID 19693325
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate (CID 153397236) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate is O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCCCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?
The InChIKey is JDBALMQLIGONKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H33N5O11/c28-16(23-5-1-2-6-27-17(29)3-4-18(27)30)11-24(7-9-25(12-19(31)32)13-20(33)34)8-10-26(14-21(35)36)15-22(37)38/h3-4H,1-2,5-15H2,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-1.
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate has a molecular weight of 542.52 g/mol, XLogP of -4.28, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate is sourced from PubChem (CID 153397236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).