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

C27H43F4N3O8 — CID 144576367

IUPACdifluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
SMILESC=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.COC(F)F
InChIInChI=1S/C25H39F2N3O7.C2H4F2O/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;1-5-2(3)4/h9-11,15-16,18-19,23H,1-2,12-14H2,3-8H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b17-11+;/t16?,18-,19-;/m0./s1
InChIKeyVEUSYJKWMSMTGF-KMFBBDEMSA-N
MW613.65 g/mol
LogP3.85
Rot. Bonds16

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

difluoro(methoxy)methane;[(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 144576367) has the molecular formula C27H43F4N3O8 and a molecular weight of 613.65 g/mol. Its IUPAC name is difluoro(methoxy)methane;[(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 Namedifluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
PubChem CID144576367
Molecular FormulaC27H43F4N3O8
Molecular Weight613.65 g/mol
Exact Mass613.30
IUPAC Namedifluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
SMILESC=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.COC(F)F
InChIInChI=1S/C25H39F2N3O7.C2H4F2O/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;1-5-2(3)4/h9-11,15-16,18-19,23H,1-2,12-14H2,3-8H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b17-11+;/t16?,18-,19-;/m0./s1
InChIKeyVEUSYJKWMSMTGF-KMFBBDEMSA-N
XLogP3.85
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze difluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate (CID 144576367) is difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(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.COC(F)F.
What is the InChIKey of difluoro(methoxy)methane;[(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 VEUSYJKWMSMTGF-KMFBBDEMSA-N. The full InChI is InChI=1S/C25H39F2N3O7.C2H4F2O/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;1-5-2(3)4/h9-11,15-16,18-19,23H,1-2,12-14H2,3-8H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b17-11+;/t16?,18-,19-;/m0./s1.
What are the key properties of difluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate?
difluoro(methoxy)methane;[(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 613.65 g/mol, XLogP of 3.85, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro(methoxy)methane;[(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 144576367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).