2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

C22H28FeN4O4+2 — CID 135566694

IUPAC2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C22H28N4O4.Fe/c27-21(28)15-25(13-17-7-3-5-11-23-17)19-9-1-2-10-20(19)26(16-22(29)30)14-18-8-4-6-12-24-18;/h3-8,11-12,19-20H,1-2,9-10,13-16H2,(H,27,28)(H,29,30);/q;+2/t19-,20-;/m1./s1
InChIKeyRHFVCFXUQWXGET-GZJHNZOKSA-N
MW468.34 g/mol
LogP2.26
Rot. Bonds10

About 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (PubChem CID 135566694) has the molecular formula C22H28FeN4O4+2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).

Molecular Properties

Compound Name2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
PubChem CID135566694
Molecular FormulaC22H28FeN4O4+2
Molecular Weight468.34 g/mol
Exact Mass468.14
IUPAC Name2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C22H28N4O4.Fe/c27-21(28)15-25(13-17-7-3-5-11-23-17)19-9-1-2-10-20(19)26(16-22(29)30)14-18-8-4-6-12-24-18;/h3-8,11-12,19-20H,1-2,9-10,13-16H2,(H,27,28)(H,29,30);/q;+2/t19-,20-;/m1./s1
InChIKeyRHFVCFXUQWXGET-GZJHNZOKSA-N
XLogP2.26
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The IUPAC name of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (CID 135566694) is 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is O=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2].
What is the InChIKey of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The InChIKey is RHFVCFXUQWXGET-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H28N4O4.Fe/c27-21(28)15-25(13-17-7-3-5-11-23-17)19-9-1-2-10-20(19)26(16-22(29)30)14-18-8-4-6-12-24-18;/h3-8,11-12,19-20H,1-2,9-10,13-16H2,(H,27,28)(H,29,30);/q;+2/t19-,20-;/m1./s1.
What are the key properties of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) has a molecular weight of 468.34 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is sourced from PubChem (CID 135566694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).