(2S)-N-[(2S)-1-[[(2S)-1-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl]pyrrolidine-2-carbonyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Base Information

• Chemical Name: (2S)-N-[(2S)-1-[[(2S)-1-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl]pyrrolidine-2-carbonyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• CAS No.: 77160-98-6
• Molecular Formula: C43H46 N8 O9 S
• Molecular Weight: 850.94
• DSSTox Substance ID: DTXSID70998420
• Mol file: 77160-98-6.mol

Synonyms:Fl-TRH;fluorescein-thyrotropin-releasing hormone

Chemical Property of (2S)-N-[(2S)-1-[[(2S)-1-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl]pyrrolidine-2-carbonyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Chemical Property:

• PKA: 9.33±0.20(Predicted)
• Density: 1.52±0.1 g/cm3(Predicted)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 850.31084625
• Heavy Atom Count: 61
• Complexity: 1710

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(N(C1)CCCCCCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)C(=O)NC(=O)C(CC7C=NC=N7)NC(=O)C8CCC(=O)N8
• Isomeric SMILES: C1C[C@H](N(C1)CCCCCCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)C(=O)NC(=O)[C@H](CC7C=NC=N7)NC(=O)[C@@H]8CCC(=O)N8