4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

C17H31N5O7 — CID 20603350

IUPAC4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C17H31N5O7/c1-18(2)14(23)11-19-3-4-20(12-15(24)25)5-6-21(13-16(26)27)8-10-22(9-7-19)17(28)29/h3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFVULNJXOEVNVLA-UHFFFAOYSA-N
MW417.46 g/mol
LogP-1.86
Rot. Bonds6

About 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 20603350) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

Compound Name4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
PubChem CID20603350
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C17H31N5O7/c1-18(2)14(23)11-19-3-4-20(12-15(24)25)5-6-21(13-16(26)27)8-10-22(9-7-19)17(28)29/h3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFVULNJXOEVNVLA-UHFFFAOYSA-N
XLogP-1.86
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid with MolForge

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-(azetidin-1-yl)-N,N-dimethylacetamide
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2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302753
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390415
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
2-[4-[methyl(3-methylbutan-2-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61200830
N,N-dimethyl-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 112683880
N,N-dimethyl-2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]acetamide;ethane
CID 142367549

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The IUPAC name of 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 20603350) is 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.
What is the SMILES notation for 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The canonical SMILES for 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is CN(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The InChIKey is FVULNJXOEVNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-18(2)14(23)11-19-3-4-20(12-15(24)25)5-6-21(13-16(26)27)8-10-22(9-7-19)17(28)29/h3-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 20603350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).