2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

C44H50I4MnN3O17- — CID 162049429

IUPAC2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESC.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Mn+2]
InChIInChI=1S/C36H32I4N2O12.C7H17NO5.CH4.Mn/c37-25-11-19(12-26(38)33(25)53-23-5-1-21(43)2-6-23)15-29(35(49)50)41(17-31(45)46)9-10-42(18-32(47)48)30(36(51)52)16-20-13-27(39)34(28(40)14-20)54-24-7-3-22(44)4-8-24;1-8-2-4(10)6(12)7(13)5(11)3-9;;/h1-8,11-14,29-30,43-44H,9-10,15-18H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4-13H,2-3H2,1H3;1H4;/q;;;+2/p-3/t;4-,5+,6+,7+;;/m.0../s1
InChIKeyYYITWRXVQFHOCL-QOYXPQIHSA-K
MW1455.44 g/mol
LogP-2.52
Rot. Bonds25

About 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (PubChem CID 162049429) has the molecular formula C44H50I4MnN3O17- and a molecular weight of 1455.44 g/mol. Its IUPAC name is 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

Molecular Properties

Compound Name2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
PubChem CID162049429
Molecular FormulaC44H50I4MnN3O17-
Molecular Weight1455.44 g/mol
Exact Mass1454.87
IUPAC Name2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESC.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Mn+2]
InChIInChI=1S/C36H32I4N2O12.C7H17NO5.CH4.Mn/c37-25-11-19(12-26(38)33(25)53-23-5-1-21(43)2-6-23)15-29(35(49)50)41(17-31(45)46)9-10-42(18-32(47)48)30(36(51)52)16-20-13-27(39)34(28(40)14-20)54-24-7-3-22(44)4-8-24;1-8-2-4(10)6(12)7(13)5(11)3-9;;/h1-8,11-14,29-30,43-44H,9-10,15-18H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4-13H,2-3H2,1H3;1H4;/q;;;+2/p-3/t;4-,5+,6+,7+;;/m.0../s1
InChIKeyYYITWRXVQFHOCL-QOYXPQIHSA-K
XLogP-2.52
TPSA343.68 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.44
LogP ≤ 5-2.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium 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-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 162174069
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 23386432
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate
CID 59895643
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
CID 87711475
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]benzoate;formaldehyde;(2S)-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-2-(3-methylbutylamino)propanoate
CID 158248705
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The IUPAC name of 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (CID 162049429) is 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.
What is the SMILES notation for 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The canonical SMILES for 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is C.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Mn+2].
What is the InChIKey of 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The InChIKey is YYITWRXVQFHOCL-QOYXPQIHSA-K. The full InChI is InChI=1S/C36H32I4N2O12.C7H17NO5.CH4.Mn/c37-25-11-19(12-26(38)33(25)53-23-5-1-21(43)2-6-23)15-29(35(49)50)41(17-31(45)46)9-10-42(18-32(47)48)30(36(51)52)16-20-13-27(39)34(28(40)14-20)54-24-7-3-22(44)4-8-24;1-8-2-4(10)6(12)7(13)5(11)3-9;;/h1-8,11-14,29-30,43-44H,9-10,15-18H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4-13H,2-3H2,1H3;1H4;/q;;;+2/p-3/t;4-,5+,6+,7+;;/m.0../s1.
What are the key properties of 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium has a molecular weight of 1455.44 g/mol, XLogP of -2.52, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-carboxylato-2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]ethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate;manganese(2+);methane;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is sourced from PubChem (CID 162049429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).