carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)

C26H32F3FeN4O5+2 — CID 171527529

IUPACcarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
SMILESO=C(O)CN(C/C(O)=N\c1ccc(C(F)(F)F)cc1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C25H29F3N4O5.CH3.Fe/c26-25(27,28)17-8-10-18(11-9-17)30-22(33)14-32(16-24(36)37)21-7-2-1-6-20(21)31(15-23(34)35)13-19-5-3-4-12-29-19;;/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,30,33)(H,34,35)(H,36,37);1H3;/q;-1;+3/t20-,21?;;/m0../s1
InChIKeyVOWIGIZFFVXEQS-OAQMNXJYSA-N
MW593.40 g/mol
LogP4.42
Rot. Bonds11

About carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)

carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) (PubChem CID 171527529) has the molecular formula C26H32F3FeN4O5+2 and a molecular weight of 593.40 g/mol. Its IUPAC name is carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+).

Molecular Properties

Compound Namecarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
PubChem CID171527529
Molecular FormulaC26H32F3FeN4O5+2
Molecular Weight593.40 g/mol
Exact Mass593.17
IUPAC Namecarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)
SMILESO=C(O)CN(C/C(O)=N\c1ccc(C(F)(F)F)cc1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH3-].[Fe+3]
InChIInChI=1S/C25H29F3N4O5.CH3.Fe/c26-25(27,28)17-8-10-18(11-9-17)30-22(33)14-32(16-24(36)37)21-7-2-1-6-20(21)31(15-23(34)35)13-19-5-3-4-12-29-19;;/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,30,33)(H,34,35)(H,36,37);1H3;/q;-1;+3/t20-,21?;;/m0../s1
InChIKeyVOWIGIZFFVXEQS-OAQMNXJYSA-N
XLogP4.42
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The IUPAC name of carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) (CID 171527529) is carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+).
What is the SMILES notation for carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The canonical SMILES for carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) is O=C(O)CN(C/C(O)=N\c1ccc(C(F)(F)F)cc1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH3-].[Fe+3].
What is the InChIKey of carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
The InChIKey is VOWIGIZFFVXEQS-OAQMNXJYSA-N. The full InChI is InChI=1S/C25H29F3N4O5.CH3.Fe/c26-25(27,28)17-8-10-18(11-9-17)30-22(33)14-32(16-24(36)37)21-7-2-1-6-20(21)31(15-23(34)35)13-19-5-3-4-12-29-19;;/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,30,33)(H,34,35)(H,36,37);1H3;/q;-1;+3/t20-,21?;;/m0../s1.
What are the key properties of carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+)?
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) has a molecular weight of 593.40 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(3+) is sourced from PubChem (CID 171527529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).