2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

C26H28F6FeN4O5+2 — CID 171527544

About 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (PubChem CID 171527544) has the molecular formula C26H28F6FeN4O5+2 and a molecular weight of 646.37 g/mol. Its IUPAC name is 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
• PubChem CID: 171527544
• Molecular Formula: C26H28F6FeN4O5+2
• Molecular Weight: 646.37 g/mol
• Exact Mass: 646.13
• IUPAC Name: 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
• SMILES: O=C(O)CN(C/C(O)=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2]
• InChI: InChI=1S/C26H28F6N4O5.Fe/c27-25(28,29)16-9-17(26(30,31)32)11-19(10-16)34-22(37)13-36(15-24(40)41)21-7-2-1-6-20(21)35(14-23(38)39)12-18-5-3-4-8-33-18;/h3-5,8-11,20-21H,1-2,6-7,12-15H2,(H,34,37)(H,38,39)(H,40,41);/q;+2/t20-,21?;/m0./s1
• InChIKey: TXTZSIACTDZLHQ-FQQMSVSDSA-N
• XLogP: 4.99
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.37
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?

The IUPAC name of 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) is 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).

What is the SMILES notation for 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?

The canonical SMILES for 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is O=C(O)CN(C/C(O)=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2].

What is the InChIKey of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?

The InChIKey is TXTZSIACTDZLHQ-FQQMSVSDSA-N. The full InChI is InChI=1S/C26H28F6N4O5.Fe/c27-25(28,29)16-9-17(26(30,31)32)11-19(10-16)34-22(37)13-36(15-24(40)41)21-7-2-1-6-20(21)35(14-23(38)39)12-18-5-3-4-8-33-18;/h3-5,8-11,20-21H,1-2,6-7,12-15H2,(H,34,37)(H,38,39)(H,40,41);/q;+2/t20-,21?;/m0./s1.

What are the key properties of 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?

2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) has a molecular weight of 646.37 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]imino-2-hydroxyethyl]-(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is sourced from PubChem (CID 171527544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).