3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

C36H36FeN4O10 — CID 42626843

IUPAC3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESCC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C)=C4C[C@@H](O)C1(O)OO1)c(CCC(=O)O)c3C.[Fe+2]
InChIInChI=1S/C36H38N4O10.Fe/c1-16-20(5-8-33(42)43)28-13-26-17(2)21(6-9-34(44)45)29(38-26)14-27-18(3)22(7-10-35(46)47)30(39-27)15-31-23(11-32(41)36(48)49-50-36)19(4)25(40-31)12-24(16)37-28;/h12-15,32,41,48H,5-11H2,1-4H3,(H5,37,38,39,40,42,43,44,45,46,47);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/t32-;/m1./s1
InChIKeyRCBJGVXPYYRUPW-ATVJWZSASA-L
MW740.55 g/mol
LogP4.31
Rot. Bonds12

About 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 42626843) has the molecular formula C36H36FeN4O10 and a molecular weight of 740.55 g/mol. Its IUPAC name is 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

Compound Name3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
PubChem CID42626843
Molecular FormulaC36H36FeN4O10
Molecular Weight740.55 g/mol
Exact Mass740.18
IUPAC Name3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESCC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C)=C4C[C@@H](O)C1(O)OO1)c(CCC(=O)O)c3C.[Fe+2]
InChIInChI=1S/C36H38N4O10.Fe/c1-16-20(5-8-33(42)43)28-13-26-17(2)21(6-9-34(44)45)29(38-26)14-27-18(3)22(7-10-35(46)47)30(39-27)15-31-23(11-32(41)36(48)49-50-36)19(4)25(40-31)12-24(16)37-28;/h12-15,32,41,48H,5-11H2,1-4H3,(H5,37,38,39,40,42,43,44,45,46,47);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/t32-;/m1./s1
InChIKeyRCBJGVXPYYRUPW-ATVJWZSASA-L
XLogP4.31
TPSA231.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.55
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The IUPAC name of 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 42626843) is 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).
What is the SMILES notation for 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The canonical SMILES for 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C)=C4C[C@@H](O)C1(O)OO1)c(CCC(=O)O)c3C.[Fe+2].
What is the InChIKey of 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The InChIKey is RCBJGVXPYYRUPW-ATVJWZSASA-L. The full InChI is InChI=1S/C36H38N4O10.Fe/c1-16-20(5-8-33(42)43)28-13-26-17(2)21(6-9-34(44)45)29(38-26)14-27-18(3)22(7-10-35(46)47)30(39-27)15-31-23(11-32(41)36(48)49-50-36)19(4)25(40-31)12-24(16)37-28;/h12-15,32,41,48H,5-11H2,1-4H3,(H5,37,38,39,40,42,43,44,45,46,47);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/t32-;/m1./s1.
What are the key properties of 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 740.55 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 42626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).