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

C22H28FeN4O4 — CID 137349670

IUPAC2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron
SMILESO=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe]
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);/t19-,20-;/m1./s1
InChIKeyHVQPIYRNANFDOW-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-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron (PubChem CID 137349670) has the molecular formula C22H28FeN4O4 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.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron
PubChem CID137349670
Molecular FormulaC22H28FeN4O4
Molecular Weight468.34 g/mol
Exact Mass468.15
IUPAC Name2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron
SMILESO=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe]
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);/t19-,20-;/m1./s1
InChIKeyHVQPIYRNANFDOW-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'}

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

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Related Compounds

iron(2+);2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 72200854
{2,2'-[(1r,2r)-Cyclohexane-1,2-Diylbis{[(Pyridin-2-Yl-Kappan)methyl]imino-Kappan}]diacetato-Kappao(2-)}iron
CID 135566694
2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
CID 171527467
2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
CID 171527470
carbanide;2-[[(1S)-2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
CID 171527477
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
CID 171527512
2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;carbanide;iron(3+)
CID 171527516
2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
CID 171527517
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
CID 171527529
2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
CID 171527544
2-[[(1S)-2-[carboxymethyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
CID 171527557
iron(2+);2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 135566695

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?
The IUPAC name of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron (CID 137349670) is 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron.
What is the SMILES notation for 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron?
The canonical SMILES for 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron is O=C(O)CN(Cc1ccccn1)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.[Fe].
What is the InChIKey of 2-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron?
The InChIKey is HVQPIYRNANFDOW-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);/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-[[(1R,2R)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron 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 is sourced from PubChem (CID 137349670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).