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

C25H37F6N3O9 — CID 144576415

IUPACdifluoro(methoxy)methane;[(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.COC(F)F
InChIInChI=1S/C23H33F4N3O8.C2H4F2O/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;1-5-2(3)4/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b14-9+;/t13?,15-,16-;/m0./s1
InChIKeyCWKMJIKRSKLWAH-OPWDBBQTSA-N
MW637.57 g/mol
LogP3.04
Rot. Bonds17

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

difluoro(methoxy)methane;[(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 144576415) has the molecular formula C25H37F6N3O9 and a molecular weight of 637.57 g/mol. Its IUPAC name is difluoro(methoxy)methane;[(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 Namedifluoro(methoxy)methane;[(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 CID144576415
Molecular FormulaC25H37F6N3O9
Molecular Weight637.57 g/mol
Exact Mass637.24
IUPAC Namedifluoro(methoxy)methane;[(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.COC(F)F
InChIInChI=1S/C23H33F4N3O8.C2H4F2O/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;1-5-2(3)4/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b14-9+;/t13?,15-,16-;/m0./s1
InChIKeyCWKMJIKRSKLWAH-OPWDBBQTSA-N
XLogP3.04
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.57
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(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 144576415) is difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(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 difluoro(methoxy)methane;[(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.COC(F)F.
What is the InChIKey of difluoro(methoxy)methane;[(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 CWKMJIKRSKLWAH-OPWDBBQTSA-N. The full InChI is InChI=1S/C23H33F4N3O8.C2H4F2O/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;1-5-2(3)4/h7-9,13,15-16,20-21H,1-2,10-12H2,3-6H3,(H,28,32)(H,29,31)(H,30,34);2H,1H3/b14-9+;/t13?,15-,16-;/m0./s1.
What are the key properties of difluoro(methoxy)methane;[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-3-(difluoromethoxy)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
difluoro(methoxy)methane;[(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 637.57 g/mol, XLogP of 3.04, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro(methoxy)methane;[(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 144576415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).