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

C51H66F8Gd2N8O23S — CID 162285377

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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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.O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].[Gd]
InChIInChI=1S/C26H34F4N4O10.C25H32F4N4O13S.2Gd/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;26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39;;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45);;/t16-;14-;;/m11../s1
InChIKeyJKFPUVWVOKWJJK-QFFWOZJFSA-N
MW1657.67 g/mol
LogP-0.73
Rot. Bonds25

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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 162285377) has the molecular formula C51H66F8Gd2N8O23S and a molecular weight of 1657.67 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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID162285377
Molecular FormulaC51H66F8Gd2N8O23S
Molecular Weight1657.67 g/mol
Exact Mass1658.23
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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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.O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].[Gd]
InChIInChI=1S/C26H34F4N4O10.C25H32F4N4O13S.2Gd/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;26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39;;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45);;/t16-;14-;;/m11../s1
InChIKeyJKFPUVWVOKWJJK-QFFWOZJFSA-N
XLogP-0.73
TPSA431.29 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.67
LogP ≤ 5-0.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 162285377) 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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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.O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].[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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is JKFPUVWVOKWJJK-QFFWOZJFSA-N. The full InChI is InChI=1S/C26H34F4N4O10.C25H32F4N4O13S.2Gd/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;26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39;;/h16H,2-14H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,42,43);14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45);;/t16-;14-;;/m11../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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1657.67 g/mol, XLogP of -0.73, 25 rotatable bonds, 9 hydrogen bond donors, and 22 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;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 162285377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).