iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

C42H44FeN4O16 — CID 46398826

IUPACiron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\[N-]/C(=C\c4[n-]c(c(CCC(=O)O)c4CC(=O)O)/C=C4\[N-]C(=C(CC(=O)O)[C@H]4CCC(=O)O)/C=C/1[N-]2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O.[Fe+4]
InChIInChI=1S/C42H44N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,20,23H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b26-13-,29-14-,31-15-,32-16-;/t20-,23-,41+,42+;/m1./s1
InChIKeyUHGDCKYQGDZHLG-YXTLTWIVSA-N
MW916.67 g/mol
LogP5.68
Rot. Bonds20

About iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (PubChem CID 46398826) has the molecular formula C42H44FeN4O16 and a molecular weight of 916.67 g/mol. Its IUPAC name is iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.

Molecular Properties

Compound Nameiron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
PubChem CID46398826
Molecular FormulaC42H44FeN4O16
Molecular Weight916.67 g/mol
Exact Mass916.21
IUPAC Nameiron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\[N-]/C(=C\c4[n-]c(c(CCC(=O)O)c4CC(=O)O)/C=C4\[N-]C(=C(CC(=O)O)[C@H]4CCC(=O)O)/C=C/1[N-]2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O.[Fe+4]
InChIInChI=1S/C42H44N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,20,23H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b26-13-,29-14-,31-15-,32-16-;/t20-,23-,41+,42+;/m1./s1
InChIKeyUHGDCKYQGDZHLG-YXTLTWIVSA-N
XLogP5.68
TPSA354.80 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.67
LogP ≤ 55.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid with MolForge

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Related Compounds

cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 155923466
iron(4+);3-[(2R,3S,5Z,7R,8S,9Z,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-1,2,4,7-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 74331724
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
cobalt;3-[(1Z,2S,3S,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-22,23-diid-3-yl]propanoic acid
CID 175808120
3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 46398817
3-[(1Z,3'S,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-7-ethyl-3,3',8,13,17-pentamethylspiro[13H-porphyrin-21,22,23,24-tetraide-12,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 166643171
3-[(2S,3S,4Z,8S,10E,12S,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-1,2,9,12,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 46398815
3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
CID 14333067
3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
CID 25203367
cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
CID 50912774
cobalt(2+);3-[(1R,2S,3S,5Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
CID 50920962
cobalt;3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,11,12,15,17-heptamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
CID 175807901

Frequently Asked Questions

What is the IUPAC name of iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The IUPAC name of iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (CID 46398826) is iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.
What is the SMILES notation for iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The canonical SMILES for iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is C[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\[N-]/C(=C\c4[n-]c(c(CCC(=O)O)c4CC(=O)O)/C=C4\[N-]C(=C(CC(=O)O)[C@H]4CCC(=O)O)/C=C/1[N-]2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O.[Fe+4].
What is the InChIKey of iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The InChIKey is UHGDCKYQGDZHLG-YXTLTWIVSA-N. The full InChI is InChI=1S/C42H44N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,20,23H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b26-13-,29-14-,31-15-,32-16-;/t20-,23-,41+,42+;/m1./s1.
What are the key properties of iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid has a molecular weight of 916.67 g/mol, XLogP of 5.68, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is sourced from PubChem (CID 46398826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).