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

C23H33F4N3O8 — CID 144576416

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](COC(F)F)NC(=O)C(C)NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33F4N3O8/c1-7-9-14(8-2)10-35-19(33)16(12-37-21(26)27)29-17(31)13(3)28-18(32)15(11-36-20(24)25)30-22(34)38-23(4,5)6/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34)/b14-9+/t13?,15-,16-/m0/s1
InChIKeyYXHBKVJUKMAJQH-SHOUEPRKSA-N
MW555.52 g/mol
LogP2.19
Rot. Bonds16

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

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 144576416) has the molecular formula C23H33F4N3O8 and a molecular weight of 555.52 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate
PubChem CID144576416
Molecular FormulaC23H33F4N3O8
Molecular Weight555.52 g/mol
Exact Mass555.22
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](COC(F)F)NC(=O)C(C)NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33F4N3O8/c1-7-9-14(8-2)10-35-19(33)16(12-37-21(26)27)29-17(31)13(3)28-18(32)15(11-36-20(24)25)30-22(34)38-23(4,5)6/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34)/b14-9+/t13?,15-,16-/m0/s1
InChIKeyYXHBKVJUKMAJQH-SHOUEPRKSA-N
XLogP2.19
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 52.19
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)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate (CID 144576416) is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](COC(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is YXHBKVJUKMAJQH-SHOUEPRKSA-N. The full InChI is InChI=1S/C23H33F4N3O8/c1-7-9-14(8-2)10-35-19(33)16(12-37-21(26)27)29-17(31)13(3)28-18(32)15(11-36-20(24)25)30-22(34)38-23(4,5)6/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34)/b14-9+/t13?,15-,16-/m0/s1.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 555.52 g/mol, XLogP of 2.19, 16 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)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 144576416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).