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

C27H36F3FeN4O6+3 — CID 171527512

IUPACcarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
SMILESO=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH2-][OH2+].[CH3-].[Fe+4]
InChIInChI=1S/C25H29F3N4O5.CH4O.CH3.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;1-2;;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);1-2H2;1H3;/q;;-1;+4/t20-,21?;;;/m0.../s1
InChIKeyYVWVBSXUNYGTHU-MFAMRVEHSA-N
MW625.45 g/mol
LogP3.92
Rot. Bonds11

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

carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium (PubChem CID 171527512) has the molecular formula C27H36F3FeN4O6+3 and a molecular weight of 625.45 g/mol. Its IUPAC name is carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium.

Molecular Properties

Compound Namecarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
PubChem CID171527512
Molecular FormulaC27H36F3FeN4O6+3
Molecular Weight625.45 g/mol
Exact Mass625.19
IUPAC Namecarbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
SMILESO=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH2-][OH2+].[CH3-].[Fe+4]
InChIInChI=1S/C25H29F3N4O5.CH4O.CH3.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;1-2;;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);1-2H2;1H3;/q;;-1;+4/t20-,21?;;;/m0.../s1
InChIKeyYVWVBSXUNYGTHU-MFAMRVEHSA-N
XLogP3.92
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.45
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium?
The IUPAC name of 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) is carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium.
What is the SMILES notation for carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium?
The canonical SMILES for carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium is O=C(O)CN(C/C(O)=N\c1cccc(C(F)(F)F)c1)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[CH2-][OH2+].[CH3-].[Fe+4].
What is the InChIKey of carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium?
The InChIKey is YVWVBSXUNYGTHU-MFAMRVEHSA-N. The full InChI is InChI=1S/C25H29F3N4O5.CH4O.CH3.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;1-2;;/h3-8,11-12,20-21H,1-2,9-10,13-16H2,(H,30,33)(H,34,35)(H,36,37);1-2H2;1H3;/q;;-1;+4/t20-,21?;;;/m0.../s1.
What are the key properties of carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium?
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium has a molecular weight of 625.45 g/mol, XLogP of 3.92, 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-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium is sourced from PubChem (CID 171527512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).