2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H38N4O5 — CID 155224329

IUPAC2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)CN1CCN(CC(=O)O)CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H38N4O5/c1-19(2,3)16-23-10-8-21(14-17(25)26)6-4-20(12-13-24)5-7-22(9-11-23)15-18(27)28/h24H,4-16H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyCLFNVZRFFWIFHP-UHFFFAOYSA-N
MW402.54 g/mol
LogP-0.58
Rot. Bonds7

About 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 155224329) has the molecular formula C19H38N4O5 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID155224329
Molecular FormulaC19H38N4O5
Molecular Weight402.54 g/mol
Exact Mass402.28
IUPAC Name2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)CN1CCN(CC(=O)O)CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H38N4O5/c1-19(2,3)16-23-10-8-21(14-17(25)26)6-4-20(12-13-24)5-7-22(9-11-23)15-18(27)28/h24H,4-16H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyCLFNVZRFFWIFHP-UHFFFAOYSA-N
XLogP-0.58
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 118327114
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetamide
CID 164740078
2,2-dimethyl-3-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-1-ol
CID 123455408
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
CID 53343856
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 166898539
2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 154623594
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 155224329) is 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)CN1CCN(CC(=O)O)CCN(CCO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CLFNVZRFFWIFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O5/c1-19(2,3)16-23-10-8-21(14-17(25)26)6-4-20(12-13-24)5-7-22(9-11-23)15-18(27)28/h24H,4-16H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 402.54 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 155224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).