3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

C34H36FeN4O4 — CID 155487941

IUPAC3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
SMILESC=Cc1c2[n-]c(c1C)C[C@@H]1[N-][C@H](Cc3[n-]c(c(C)c3CCC(=O)O)/C=c3\[n-]/c(c(C)c3C=C)=C\2)C(CCC(=O)O)=C1C.[Fe+4]
InChIInChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,14-15,26,31H,1-2,9-13,16H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b27-14-,30-15-;/t26-,31+;/m0./s1
InChIKeyCPFYWEMZZIPZES-BAZJXSIISA-N
MW620.53 g/mol
LogP3.85
Rot. Bonds8

About 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (PubChem CID 155487941) has the molecular formula C34H36FeN4O4 and a molecular weight of 620.53 g/mol. Its IUPAC name is 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

Molecular Properties

Compound Name3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
PubChem CID155487941
Molecular FormulaC34H36FeN4O4
Molecular Weight620.53 g/mol
Exact Mass620.21
IUPAC Name3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
SMILESC=Cc1c2[n-]c(c1C)C[C@@H]1[N-][C@H](Cc3[n-]c(c(C)c3CCC(=O)O)/C=c3\[n-]/c(c(C)c3C=C)=C\2)C(CCC(=O)O)=C1C.[Fe+4]
InChIInChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,14-15,26,31H,1-2,9-13,16H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b27-14-,30-15-;/t26-,31+;/m0./s1
InChIKeyCPFYWEMZZIPZES-BAZJXSIISA-N
XLogP3.85
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) with MolForge

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Related Compounds

3-[(10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,20-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957330
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11963586
3-[(1Z,4Z,14Z)-18-(2-carboxyethyl)-7-ethenyl-12-ethyl-3,8,13,17-tetramethyl-10,11-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626669
3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 139592448
iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 169493499
3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)
CID 163118521
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride
CID 163158056
3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)
CID 157010564
3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 56973429
3-[(1Z,4Z,10Z,13R,14Z)-18-(2-carboxyethyl)-7,13-diethyl-12-hydroxy-3,8,13,17-tetramethyl-12H-porphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957365
zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid
CID 5311295
3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626565

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The IUPAC name of 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (CID 155487941) is 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).
What is the SMILES notation for 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The canonical SMILES for 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is C=Cc1c2[n-]c(c1C)C[C@@H]1[N-][C@H](Cc3[n-]c(c(C)c3CCC(=O)O)/C=c3\[n-]/c(c(C)c3C=C)=C\2)C(CCC(=O)O)=C1C.[Fe+4].
What is the InChIKey of 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The InChIKey is CPFYWEMZZIPZES-BAZJXSIISA-N. The full InChI is InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,14-15,26,31H,1-2,9-13,16H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b27-14-,30-15-;/t26-,31+;/m0./s1.
What are the key properties of 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) has a molecular weight of 620.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 155487941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).