2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

C26H36FeN2O12+2 — CID 58211750

About 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58211750) has the molecular formula C26H36FeN2O12+2 and a molecular weight of 624.42 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• PubChem CID: 58211750
• Molecular Formula: C26H36FeN2O12+2
• Molecular Weight: 624.42 g/mol
• Exact Mass: 624.16
• IUPAC Name: 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• SMILES: O=C(O)CN(Cc1c(O)cc(CO)cc1CO)C(CO)C(CO)N(CC(=O)O)Cc1c(O)ccc(CO)c1CO.[Fe+2]
• InChI: InChI=1S/C26H36N2O12.Fe/c29-9-15-3-17(11-31)18(24(36)4-15)5-27(7-25(37)38)21(13-33)22(14-34)28(8-26(39)40)6-19-20(12-32)16(10-30)1-2-23(19)35;/h1-4,21-22,29-36H,5-14H2,(H,37,38)(H,39,40);/q;+2
• InChIKey: LPDQVTNROKXKEO-UHFFFAOYSA-N
• XLogP: -1.74
• TPSA: 242.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.42
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The IUPAC name of 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (CID 58211750) is 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

What is the SMILES notation for 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The canonical SMILES for 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is O=C(O)CN(Cc1c(O)cc(CO)cc1CO)C(CO)C(CO)N(CC(=O)O)Cc1c(O)ccc(CO)c1CO.[Fe+2].

What is the InChIKey of 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The InChIKey is LPDQVTNROKXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O12.Fe/c29-9-15-3-17(11-31)18(24(36)4-15)5-27(7-25(37)38)21(13-33)22(14-34)28(8-26(39)40)6-19-20(12-32)16(10-30)1-2-23(19)35;/h1-4,21-22,29-36H,5-14H2,(H,37,38)(H,39,40);/q;+2.

What are the key properties of 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 624.42 g/mol, XLogP of -1.74, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[carboxymethyl-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58211750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).