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

C20H29N5O11 — CID 10744415

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H29N5O11/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-23(11-18(31)32)7-5-22(10-17(29)30)6-8-24(12-19(33)34)13-20(35)36/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyRWDIQDVCYXIARI-UHFFFAOYSA-N
MW515.48 g/mol
LogP-3.73
Rot. Bonds19

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 10744415) has the molecular formula C20H29N5O11 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID10744415
Molecular FormulaC20H29N5O11
Molecular Weight515.48 g/mol
Exact Mass515.19
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H29N5O11/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-23(11-18(31)32)7-5-22(10-17(29)30)6-8-24(12-19(33)34)13-20(35)36/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyRWDIQDVCYXIARI-UHFFFAOYSA-N
XLogP-3.73
TPSA225.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 5-3.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
Maleoylglycine
CID 100915606
Fumaryldi-glycin
CID 91619288
Maleimido-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid
CID 129861741
Maleimido-mono-amide-DOTA
CID 162420653
Einecs 310-116-6
CID 44145962
1-[2-(1,4,7,10-Tetrazacyclododec-1-yl)ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 171317704
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 10744415) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-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)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is RWDIQDVCYXIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O11/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-23(11-18(31)32)7-5-22(10-17(29)30)6-8-24(12-19(33)34)13-20(35)36/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 515.48 g/mol, XLogP of -3.73, 19 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-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10744415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).