4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid

C16H28N4O7 — CID 177187676

IUPAC4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
SMILESCN1CCN(C(=O)O)CCN(C(CCC=O)C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C16H28N4O7/c1-17-4-6-19(15(24)25)10-8-18(13(14(22)23)3-2-12-21)9-11-20(7-5-17)16(26)27/h12-13H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYMLIKZUXEQANEW-UHFFFAOYSA-N
MW388.42 g/mol
LogP-0.37
Rot. Bonds5

About 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid

4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid (PubChem CID 177187676) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid.

Molecular Properties

Compound Name4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
PubChem CID177187676
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
SMILESCN1CCN(C(=O)O)CCN(C(CCC=O)C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C16H28N4O7/c1-17-4-6-19(15(24)25)10-8-18(13(14(22)23)3-2-12-21)9-11-20(7-5-17)16(26)27/h12-13H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYMLIKZUXEQANEW-UHFFFAOYSA-N
XLogP-0.37
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The IUPAC name of 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid (CID 177187676) is 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid.
What is the SMILES notation for 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The canonical SMILES for 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid is CN1CCN(C(=O)O)CCN(C(CCC=O)C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The InChIKey is YMLIKZUXEQANEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-17-4-6-19(15(24)25)10-8-18(13(14(22)23)3-2-12-21)9-11-20(7-5-17)16(26)27/h12-13H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid has a molecular weight of 388.42 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid is sourced from PubChem (CID 177187676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).