[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

C28H30F2N2O7 — CID 139562918

IUPAC[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc1cc(F)ccc1F)c1ccccc1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C28H30F2N2O7/c1-7-22(36-6)26(38-18(4)33)24(31-5)27(34)32-16(2)28(35)37-17(3)25(19-11-9-8-10-12-19)39-23-15-20(29)13-14-21(23)30/h7-17,25H,5H2,1-4,6H3,(H,32,34)/b22-7+,26-24+/t16-,17-,25-/m0/s1
InChIKeyGETQGLUCYBLLFG-AASNCREESA-N
MW544.55 g/mol
LogP4.55
Rot. Bonds12

About [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (PubChem CID 139562918) has the molecular formula C28H30F2N2O7 and a molecular weight of 544.55 g/mol. Its IUPAC name is [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
PubChem CID139562918
Molecular FormulaC28H30F2N2O7
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Name[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc1cc(F)ccc1F)c1ccccc1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C28H30F2N2O7/c1-7-22(36-6)26(38-18(4)33)24(31-5)27(34)32-16(2)28(35)37-17(3)25(19-11-9-8-10-12-19)39-23-15-20(29)13-14-21(23)30/h7-17,25H,5H2,1-4,6H3,(H,32,34)/b22-7+,26-24+/t16-,17-,25-/m0/s1
InChIKeyGETQGLUCYBLLFG-AASNCREESA-N
XLogP4.55
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The IUPAC name of [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (CID 139562918) is [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The canonical SMILES for [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc1cc(F)ccc1F)c1ccccc1)=C(OC(C)=O)\C(=C/C)OC.
What is the InChIKey of [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The InChIKey is GETQGLUCYBLLFG-AASNCREESA-N. The full InChI is InChI=1S/C28H30F2N2O7/c1-7-22(36-6)26(38-18(4)33)24(31-5)27(34)32-16(2)28(35)37-17(3)25(19-11-9-8-10-12-19)39-23-15-20(29)13-14-21(23)30/h7-17,25H,5H2,1-4,6H3,(H,32,34)/b22-7+,26-24+/t16-,17-,25-/m0/s1.
What are the key properties of [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate has a molecular weight of 544.55 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is sourced from PubChem (CID 139562918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).