[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium

C25H25F4N4O6Tl — CID 153014986

About [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium

[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium (PubChem CID 153014986) has the molecular formula C25H25F4N4O6Tl and a molecular weight of 757.87 g/mol. Its IUPAC name is [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium.

Molecular Properties

• Compound Name: [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium
• PubChem CID: 153014986
• Molecular Formula: C25H25F4N4O6Tl
• Molecular Weight: 757.87 g/mol
• Exact Mass: 758.15
• IUPAC Name: [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium
• SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)N[Tl])NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)C(F)(F)F)c1=O
• InChI: InChI=1S/C25H26F4N4O6.Tl/c1-2-39-21(35)12-10-17(9-11-20(30)34)31-22(36)19(14-15-5-7-16(26)8-6-15)33-13-3-4-18(23(33)37)32-24(38)25(27,28)29;/h3-8,10,12-13,17,19H,2,9,11,14H2,1H3,(H4,30,31,32,34,36,38);/q;+1/p-1/b12-10+;/t17-,19-;/m0./s1
• InChIKey: VAUKPSZLFXXFJY-KXKDYRQUSA-M
• XLogP: 1.86
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.87
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium?

The IUPAC name of [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium (CID 153014986) is [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium.

What is the SMILES notation for [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium?

The canonical SMILES for [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium is CCOC(=O)/C=C/[C@H](CCC(=O)N[Tl])NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)C(F)(F)F)c1=O.

What is the InChIKey of [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium?

The InChIKey is VAUKPSZLFXXFJY-KXKDYRQUSA-M. The full InChI is InChI=1S/C25H26F4N4O6.Tl/c1-2-39-21(35)12-10-17(9-11-20(30)34)31-22(36)19(14-15-5-7-16(26)8-6-15)33-13-3-4-18(23(33)37)32-24(38)25(27,28)29;/h3-8,10,12-13,17,19H,2,9,11,14H2,1H3,(H4,30,31,32,34,36,38);/q;+1/p-1/b12-10+;/t17-,19-;/m0./s1.

What are the key properties of [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium?

[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium has a molecular weight of 757.87 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium is sourced from PubChem (CID 153014986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).