(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride

C25H29Cl2FN4O3 — CID 70169652

About (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride

(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride (PubChem CID 70169652) has the molecular formula C25H29Cl2FN4O3 and a molecular weight of 523.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
• PubChem CID: 70169652
• Molecular Formula: C25H29Cl2FN4O3
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
• SMILES: Cl.Cl.NCCCC[C@H](NC(=O)c1cccc(C=C(Cn2ccnc2)c2ccc(F)cc2)c1)C(=O)O
• InChI: InChI=1S/C25H27FN4O3.2ClH/c26-22-9-7-19(8-10-22)21(16-30-13-12-28-17-30)15-18-4-3-5-20(14-18)24(31)29-23(25(32)33)6-1-2-11-27;;/h3-5,7-10,12-15,17,23H,1-2,6,11,16,27H2,(H,29,31)(H,32,33);2*1H/t23-;;/m0../s1
• InChIKey: QSUUXJHHUSKCMR-IFUPQEAVSA-N
• XLogP: 4.42
• TPSA: 110.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride?

The IUPAC name of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride (CID 70169652) is (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride?

The canonical SMILES for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride is Cl.Cl.NCCCC[C@H](NC(=O)c1cccc(C=C(Cn2ccnc2)c2ccc(F)cc2)c1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride?

The InChIKey is QSUUXJHHUSKCMR-IFUPQEAVSA-N. The full InChI is InChI=1S/C25H27FN4O3.2ClH/c26-22-9-7-19(8-10-22)21(16-30-13-12-28-17-30)15-18-4-3-5-20(14-18)24(31)29-23(25(32)33)6-1-2-11-27;;/h3-5,7-10,12-15,17,23H,1-2,6,11,16,27H2,(H,29,31)(H,32,33);2*1H/t23-;;/m0../s1.

What are the key properties of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride?

(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride has a molecular weight of 523.44 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 70169652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).