2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)

C48H54FeN12O8+3 — CID 71656586

About 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)

2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+) (PubChem CID 71656586) has the molecular formula C48H54FeN12O8+3 and a molecular weight of 982.88 g/mol. Its IUPAC name is 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+).

Molecular Properties

• Compound Name: 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)
• PubChem CID: 71656586
• Molecular Formula: C48H54FeN12O8+3
• Molecular Weight: 982.88 g/mol
• Exact Mass: 982.35
• IUPAC Name: 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)
• SMILES: CC1=C(CCC(=O)NC(C)C(=O)NC(Cc2cnc[nH]2)C(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.[Fe+3]
• InChI: InChI=1S/C48H54N12O8.Fe/c1-23-11-30-14-37-25(3)33(7-9-43(61)53-27(5)45(63)59-41(47(65)66)15-31-19-49-21-51-31)39(57-37)18-40-34(26(4)38(58-40)17-36-24(2)12-29(56-36)13-35(23)55-30)8-10-44(62)54-28(6)46(64)60-42(48(67)68)16-32-20-50-22-52-32;/h11-14,17-22,27-28,41-42,55-56H,7-10,15-16H2,1-6H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68);/q;+3/b29-13-,30-14-,35-13-,36-17-,37-14-,38-17-,39-18-,40-18-
• InChIKey: PDHJMFNKKKNDTH-BWQSBGLCSA-N
• XLogP: 4.43
• TPSA: 305.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.88
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)?

The IUPAC name of 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+) (CID 71656586) is 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+).

What is the SMILES notation for 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)?

The canonical SMILES for 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+) is CC1=C(CCC(=O)NC(C)C(=O)NC(Cc2cnc[nH]2)C(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.[Fe+3].

What is the InChIKey of 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)?

The InChIKey is PDHJMFNKKKNDTH-BWQSBGLCSA-N. The full InChI is InChI=1S/C48H54N12O8.Fe/c1-23-11-30-14-37-25(3)33(7-9-43(61)53-27(5)45(63)59-41(47(65)66)15-31-19-49-21-51-31)39(57-37)18-40-34(26(4)38(58-40)17-36-24(2)12-29(56-36)13-35(23)55-30)8-10-44(62)54-28(6)46(64)60-42(48(67)68)16-32-20-50-22-52-32;/h11-14,17-22,27-28,41-42,55-56H,7-10,15-16H2,1-6H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68);/q;+3/b29-13-,30-14-,35-13-,36-17-,37-14-,38-17-,39-18-,40-18-;.

What are the key properties of 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)?

2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+) has a molecular weight of 982.88 g/mol, XLogP of 4.43, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+) is sourced from PubChem (CID 71656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).