3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)

C54H72FeN4O6 — CID 50932364

IUPAC3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)
SMILESC=CC1=C(C)/C(=C/c2[n-]c(C)c(C)c2[C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N=C1C.CC1=C(CCC(=O)O)/C(=C/C2=NCC(C=O)=C2CCC(=O)O)[N-]C1.[Fe+2]
InChIInChI=1S/C37H53N2O.C17H20N2O5.Fe/c1-11-33-30(8)34(39-32(33)10)24-35-37(29(7)31(9)38-35)36(40)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3;1-10-7-18-14(12(10)2-4-16(21)22)6-15-13(3-5-17(23)24)11(9-20)8-19-15;/h11,16,18,20,22,24,36,40H,1,12-15,17,19,21,23H2,2-10H3;6,9H,2-5,7-8H2,1H3,(H3,18,19,21,22,23,24);/q-1;;+2/p-1/b26-18+,27-20+,28-22+,34-24-;;/t36-;;/m0../s1
InChIKeyGHYJEBDDPVCULU-PBKRTCRESA-M
MW929.04 g/mol
LogP12.79
Rot. Bonds23

About 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)

3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) (PubChem CID 50932364) has the molecular formula C54H72FeN4O6 and a molecular weight of 929.04 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+).

Molecular Properties

Compound Name3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)
PubChem CID50932364
Molecular FormulaC54H72FeN4O6
Molecular Weight929.04 g/mol
Exact Mass928.48
IUPAC Name3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)
SMILESC=CC1=C(C)/C(=C/c2[n-]c(C)c(C)c2[C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N=C1C.CC1=C(CCC(=O)O)/C(=C/C2=NCC(C=O)=C2CCC(=O)O)[N-]C1.[Fe+2]
InChIInChI=1S/C37H53N2O.C17H20N2O5.Fe/c1-11-33-30(8)34(39-32(33)10)24-35-37(29(7)31(9)38-35)36(40)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3;1-10-7-18-14(12(10)2-4-16(21)22)6-15-13(3-5-17(23)24)11(9-20)8-19-15;/h11,16,18,20,22,24,36,40H,1,12-15,17,19,21,23H2,2-10H3;6,9H,2-5,7-8H2,1H3,(H3,18,19,21,22,23,24);/q-1;;+2/p-1/b26-18+,27-20+,28-22+,34-24-;;/t36-;;/m0../s1
InChIKeyGHYJEBDDPVCULU-PBKRTCRESA-M
XLogP12.79
TPSA164.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)?
The IUPAC name of 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) (CID 50932364) is 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+).
What is the SMILES notation for 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)?
The canonical SMILES for 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) is C=CC1=C(C)/C(=C/c2[n-]c(C)c(C)c2[C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N=C1C.CC1=C(CCC(=O)O)/C(=C/C2=NCC(C=O)=C2CCC(=O)O)[N-]C1.[Fe+2].
What is the InChIKey of 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)?
The InChIKey is GHYJEBDDPVCULU-PBKRTCRESA-M. The full InChI is InChI=1S/C37H53N2O.C17H20N2O5.Fe/c1-11-33-30(8)34(39-32(33)10)24-35-37(29(7)31(9)38-35)36(40)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3;1-10-7-18-14(12(10)2-4-16(21)22)6-15-13(3-5-17(23)24)11(9-20)8-19-15;/h11,16,18,20,22,24,36,40H,1,12-15,17,19,21,23H2,2-10H3;6,9H,2-5,7-8H2,1H3,(H3,18,19,21,22,23,24);/q-1;;+2/p-1/b26-18+,27-20+,28-22+,34-24-;;/t36-;;/m0../s1.
What are the key properties of 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+)?
3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) has a molecular weight of 929.04 g/mol, XLogP of 12.79, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[4-(2-carboxyethyl)-3-formyl-2H-pyrrol-5-yl]methylidene]-3-methyl-2H-pyrrol-1-id-4-yl]propanoic acid;(1S,4E,8E,12E)-1-[2-[(Z)-(4-ethenyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4,5-dimethylpyrrol-1-id-3-yl]-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-ol;iron(2+) is sourced from PubChem (CID 50932364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).