ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate

C26H28F4N4O6 — CID 59038120

About ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate

ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate (PubChem CID 59038120) has the molecular formula C26H28F4N4O6 and a molecular weight of 568.52 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate
• PubChem CID: 59038120
• Molecular Formula: C26H28F4N4O6
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.19
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)C(F)(F)F)c1=O
• InChI: InChI=1S/C26H28F4N4O6/c1-3-40-22(36)13-11-18(10-12-21(35)31-2)32-23(37)20(15-16-6-8-17(27)9-7-16)34-14-4-5-19(24(34)38)33-25(39)26(28,29)30/h4-9,11,13-14,18,20H,3,10,12,15H2,1-2H3,(H,31,35)(H,32,37)(H,33,39)/b13-11+/t18-,20-/m0/s1
• InChIKey: WLEPZTRCWKBYFG-CDBZTZBOSA-N
• XLogP: 2.40
• 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	568.52
LogP ≤ 5	2.40
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 ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate (CID 59038120) is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate?

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

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate?

The InChIKey is WLEPZTRCWKBYFG-CDBZTZBOSA-N. The full InChI is InChI=1S/C26H28F4N4O6/c1-3-40-22(36)13-11-18(10-12-21(35)31-2)32-23(37)20(15-16-6-8-17(27)9-7-16)34-14-4-5-19(24(34)38)33-25(39)26(28,29)30/h4-9,11,13-14,18,20H,3,10,12,15H2,1-2H3,(H,31,35)(H,32,37)(H,33,39)/b13-11+/t18-,20-/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate?

ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate has a molecular weight of 568.52 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 59038120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).