[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate

C26H40F2N4O7 — CID 144576464

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](COC(F)F)NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCOCC1
InChIInChI=1S/C26H40F2N4O7/c1-6-8-19(7-2)15-38-25(36)21(16-39-26(27)28)31-23(34)18(5)29-24(35)20(13-17(3)4)30-22(33)14-32-9-11-37-12-10-32/h6-8,17-18,20-21,26H,1-2,9-16H2,3-5H3,(H,29,35)(H,30,33)(H,31,34)/b19-8+/t18?,20-,21-/m0/s1
InChIKeyYCFOGPAPEGPCJF-WTHSCYIDSA-N
MW558.62 g/mol
LogP0.92
Rot. Bonds17

About [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate (PubChem CID 144576464) has the molecular formula C26H40F2N4O7 and a molecular weight of 558.62 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate
PubChem CID144576464
Molecular FormulaC26H40F2N4O7
Molecular Weight558.62 g/mol
Exact Mass558.29
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](COC(F)F)NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCOCC1
InChIInChI=1S/C26H40F2N4O7/c1-6-8-19(7-2)15-38-25(36)21(16-39-26(27)28)31-23(34)18(5)29-24(35)20(13-17(3)4)30-22(33)14-32-9-11-37-12-10-32/h6-8,17-18,20-21,26H,1-2,9-16H2,3-5H3,(H,29,35)(H,30,33)(H,31,34)/b19-8+/t18?,20-,21-/m0/s1
InChIKeyYCFOGPAPEGPCJF-WTHSCYIDSA-N
XLogP0.92
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate (CID 144576464) is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate is C=C/C=C(\C=C)COC(=O)[C@H](COC(F)F)NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCOCC1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate?
The InChIKey is YCFOGPAPEGPCJF-WTHSCYIDSA-N. The full InChI is InChI=1S/C26H40F2N4O7/c1-6-8-19(7-2)15-38-25(36)21(16-39-26(27)28)31-23(34)18(5)29-24(35)20(13-17(3)4)30-22(33)14-32-9-11-37-12-10-32/h6-8,17-18,20-21,26H,1-2,9-16H2,3-5H3,(H,29,35)(H,30,33)(H,31,34)/b19-8+/t18?,20-,21-/m0/s1.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate?
[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate has a molecular weight of 558.62 g/mol, XLogP of 0.92, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 144576464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).