[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate

C25H39F2N3O7 — CID 144576368

About [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate (PubChem CID 144576368) has the molecular formula C25H39F2N3O7 and a molecular weight of 531.60 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
• PubChem CID: 144576368
• Molecular Formula: C25H39F2N3O7
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.28
• IUPAC Name: [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
• SMILES: C=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H39F2N3O7/c1-9-11-17(10-2)13-35-22(33)18(12-15(3)4)29-20(31)16(5)28-21(32)19(14-36-23(26)27)30-24(34)37-25(6,7)8/h9-11,15-16,18-19,23H,1-2,12-14H2,3-8H3,(H,28,32)(H,29,31)(H,30,34)/b17-11+/t16?,18-,19-/m0/s1
• InChIKey: LNNHVGPYHLVHAY-ABEJOIHNSA-N
• XLogP: 3.00
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate?

The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate (CID 144576368) is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate.

What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate?

The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate is C=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate?

The InChIKey is LNNHVGPYHLVHAY-ABEJOIHNSA-N. The full InChI is InChI=1S/C25H39F2N3O7/c1-9-11-17(10-2)13-35-22(33)18(12-15(3)4)29-20(31)16(5)28-21(32)19(14-36-23(26)27)30-24(34)37-25(6,7)8/h9-11,15-16,18-19,23H,1-2,12-14H2,3-8H3,(H,28,32)(H,29,31)(H,30,34)/b17-11+/t16?,18-,19-/m0/s1.

What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate?

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate has a molecular weight of 531.60 g/mol, XLogP of 3.00, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 144576368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).