gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C16H30GdN4O9 — CID 53464987

IUPACgadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCC1CN(C(=O)O)CCN(C(=O)O)CCN([C@H](CO)[C@@H](O)CO)CCN1C(=O)O.[Gd]
InChIInChI=1S/C16H30N4O9.Gd/c1-11-8-19(15(26)27)5-4-18(14(24)25)3-2-17(6-7-20(11)16(28)29)12(9-21)13(23)10-22;/h11-13,21-23H,2-10H2,1H3,(H,24,25)(H,26,27)(H,28,29);/t11?,12-,13+;/m1./s1
InChIKeyHCFUPXCCKWYEME-VHBLZNKNSA-N
MW579.69 g/mol
LogP-1.66
Rot. Bonds4

About gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 53464987) has the molecular formula C16H30GdN4O9 and a molecular weight of 579.69 g/mol. Its IUPAC name is gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Namegadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID53464987
Molecular FormulaC16H30GdN4O9
Molecular Weight579.69 g/mol
Exact Mass580.13
IUPAC Namegadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCC1CN(C(=O)O)CCN(C(=O)O)CCN([C@H](CO)[C@@H](O)CO)CCN1C(=O)O.[Gd]
InChIInChI=1S/C16H30N4O9.Gd/c1-11-8-19(15(26)27)5-4-18(14(24)25)3-2-17(6-7-20(11)16(28)29)12(9-21)13(23)10-22;/h11-13,21-23H,2-10H2,1H3,(H,24,25)(H,26,27)(H,28,29);/t11?,12-,13+;/m1./s1
InChIKeyHCFUPXCCKWYEME-VHBLZNKNSA-N
XLogP-1.66
TPSA185.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic 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-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 67811526
10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116952
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116953
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
CID 172786607
CID 172786607
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
(2R)-4-[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylic acid
CID 68913078
2,4-dimethylpiperazine-1-carboxylic acid;hydrochloride
CID 146446814
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533

Frequently Asked Questions

What is the IUPAC name of gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 53464987) is gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is CC1CN(C(=O)O)CCN(C(=O)O)CCN([C@H](CO)[C@@H](O)CO)CCN1C(=O)O.[Gd].
What is the InChIKey of gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is HCFUPXCCKWYEME-VHBLZNKNSA-N. The full InChI is InChI=1S/C16H30N4O9.Gd/c1-11-8-19(15(26)27)5-4-18(14(24)25)3-2-17(6-7-20(11)16(28)29)12(9-21)13(23)10-22;/h11-13,21-23H,2-10H2,1H3,(H,24,25)(H,26,27)(H,28,29);/t11?,12-,13+;/m1./s1.
What are the key properties of gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 579.69 g/mol, XLogP of -1.66, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 53464987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).