2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

C22H33N3O5 — CID 176864130

IUPAC2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)21(30)18-6-4-17(5-7-18)14-23-8-10-24(15-19(26)27)12-13-25(11-9-23)16-20(28)29/h4-7H,8-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNLADTBRPYJERNC-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.50
Rot. Bonds7

About 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 176864130) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID176864130
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)21(30)18-6-4-17(5-7-18)14-23-8-10-24(15-19(26)27)12-13-25(11-9-23)16-20(28)29/h4-7H,8-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNLADTBRPYJERNC-UHFFFAOYSA-N
XLogP1.50
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
2-[4-[[4-(tert-butylamino)phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 166005439
2-[4,7-bis(carboxymethyl)-10-[[4-(sulfanylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 148663109
CID 156826779
CID 156826779
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
1-[4-[[4-(1-tert-butylpiperidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
CID 170668393
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (CID 176864130) is 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is CC(C)(C)C(=O)c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is NLADTBRPYJERNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)21(30)18-6-4-17(5-7-18)14-23-8-10-24(15-19(26)27)12-13-25(11-9-23)16-20(28)29/h4-7H,8-16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 419.52 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 176864130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).