2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid

C21H33N5O7 — CID 67891262

IUPAC2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N5O7/c27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33/h3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33)
InChIKeyRCVKTOGPJMOZGB-UHFFFAOYSA-N
MW467.52 g/mol
LogP-1.71
Rot. Bonds12

About 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 67891262) has the molecular formula C21H33N5O7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID67891262
Molecular FormulaC21H33N5O7
Molecular Weight467.52 g/mol
Exact Mass467.24
IUPAC Name2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N5O7/c27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33/h3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33)
InChIKeyRCVKTOGPJMOZGB-UHFFFAOYSA-N
XLogP-1.71
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-NOTA TFA Salt (Technical Grade)
CID 171364382
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
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866
2-[4-(Carboxymethyl)-7-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891266
2-[4-(Carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891904
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid
CID 71091192

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid (CID 67891262) is 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is RCVKTOGPJMOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O7/c27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33/h3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33).
What are the key properties of 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 467.52 g/mol, XLogP of -1.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 67891262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).