gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C26H34F4GdN4O10 — CID 58991295

IUPACgadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCc1c(F)c(F)c(OC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(F)c1F.[Gd]
InChIInChI=1S/C26H34F4N4O10.Gd/c1-15-21(27)23(29)25(24(30)22(15)28)44-20(41)3-2-16(26(42)43)34-10-8-32(13-18(37)38)6-4-31(12-17(35)36)5-7-33(9-11-34)14-19(39)40;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);/t16-;/m1./s1
InChIKeyNYBFNBLJLRZSOM-PKLMIRHRSA-N
MW795.82 g/mol
LogP0.17
Rot. Bonds12

About gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58991295) has the molecular formula C26H34F4GdN4O10 and a molecular weight of 795.82 g/mol. Its IUPAC name is gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Namegadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID58991295
Molecular FormulaC26H34F4GdN4O10
Molecular Weight795.82 g/mol
Exact Mass796.15
IUPAC Namegadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCc1c(F)c(F)c(OC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(F)c1F.[Gd]
InChIInChI=1S/C26H34F4N4O10.Gd/c1-15-21(27)23(29)25(24(30)22(15)28)44-20(41)3-2-16(26(42)43)34-10-8-32(13-18(37)38)6-4-31(12-17(35)36)5-7-33(9-11-34)14-19(39)40;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);/t16-;/m1./s1
InChIKeyNYBFNBLJLRZSOM-PKLMIRHRSA-N
XLogP0.17
TPSA188.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.82
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58991295) is gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is Cc1c(F)c(F)c(OC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(F)c1F.[Gd].
What is the InChIKey of gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is NYBFNBLJLRZSOM-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H34F4N4O10.Gd/c1-15-21(27)23(29)25(24(30)22(15)28)44-20(41)3-2-16(26(42)43)34-10-8-32(13-18(37)38)6-4-31(12-17(35)36)5-7-33(9-11-34)14-19(39)40;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);/t16-;/m1./s1.
What are the key properties of gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 795.82 g/mol, XLogP of 0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-methylphenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58991295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).