2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

C25H29F3FeN4O5+2 — CID 171527470

IUPAC2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C25H29F3N4O5.Fe/c26-25(27,28)17-6-5-8-18(12-17)30-22(33)14-32(16-24(36)37)21-10-2-1-9-20(21)31(15-23(34)35)13-19-7-3-4-11-29-19;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);/q;+2/t20-,21?;/m0./s1
InChIKeyRBLBUQLEQHRIOI-FQQMSVSDSA-N
MW578.37 g/mol
LogP3.97
Rot. Bonds11

About 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)

2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (PubChem CID 171527470) has the molecular formula C25H29F3FeN4O5+2 and a molecular weight of 578.37 g/mol. Its IUPAC name is 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).

Molecular Properties

Compound Name2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
PubChem CID171527470
Molecular FormulaC25H29F3FeN4O5+2
Molecular Weight578.37 g/mol
Exact Mass578.14
IUPAC Name2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)
SMILESO=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C25H29F3N4O5.Fe/c26-25(27,28)17-6-5-8-18(12-17)30-22(33)14-32(16-24(36)37)21-10-2-1-9-20(21)31(15-23(34)35)13-19-7-3-4-11-29-19;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);/q;+2/t20-,21?;/m0./s1
InChIKeyRBLBUQLEQHRIOI-FQQMSVSDSA-N
XLogP3.97
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.37
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The IUPAC name of 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) (CID 171527470) is 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is O=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe+2].
What is the InChIKey of 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
The InChIKey is RBLBUQLEQHRIOI-FQQMSVSDSA-N. The full InChI is InChI=1S/C25H29F3N4O5.Fe/c26-25(27,28)17-6-5-8-18(12-17)30-22(33)14-32(16-24(36)37)21-10-2-1-9-20(21)31(15-23(34)35)13-19-7-3-4-11-29-19;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);/q;+2/t20-,21?;/m0./s1.
What are the key properties of 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+)?
2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) has a molecular weight of 578.37 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(2+) is sourced from PubChem (CID 171527470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).