sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate

C31H27BF2N5NaO5S — CID 136763012

IUPACsodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate
SMILESCC1(C)S[C@@H]2[C@H](/N=C(\[O-])COc3ccc(/C=C/C4=N/C(=C/c5ccc(-c6ccc[nH]6)n5B(F)F)C=C4)cc3)C(=O)N2[C@H]1C(=O)O.[Na+]
InChIInChI=1S/C31H28BF2N5O5S.Na/c1-31(2)27(30(42)43)38-28(41)26(29(38)45-31)37-25(40)17-44-22-12-6-18(7-13-22)5-8-19-9-10-20(36-19)16-21-11-14-24(39(21)32(33)34)23-4-3-15-35-23;/h3-16,26-27,29,35H,17H2,1-2H3,(H,37,40)(H,42,43);/q;+1/p-1/b8-5+,20-16+;/t26-,27+,29-;/m1./s1
InChIKeyAKKICXRAWDLLAA-AFXUCSIVSA-M
MW653.45 g/mol
LogP0.98
Rot. Bonds10

About sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate

sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate (PubChem CID 136763012) has the molecular formula C31H27BF2N5NaO5S and a molecular weight of 653.45 g/mol. Its IUPAC name is sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate.

Molecular Properties

Compound Namesodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate
PubChem CID136763012
Molecular FormulaC31H27BF2N5NaO5S
Molecular Weight653.45 g/mol
Exact Mass653.17
IUPAC Namesodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate
SMILESCC1(C)S[C@@H]2[C@H](/N=C(\[O-])COc3ccc(/C=C/C4=N/C(=C/c5ccc(-c6ccc[nH]6)n5B(F)F)C=C4)cc3)C(=O)N2[C@H]1C(=O)O.[Na+]
InChIInChI=1S/C31H28BF2N5O5S.Na/c1-31(2)27(30(42)43)38-28(41)26(29(38)45-31)37-25(40)17-44-22-12-6-18(7-13-22)5-8-19-9-10-20(36-19)16-21-11-14-24(39(21)32(33)34)23-4-3-15-35-23;/h3-16,26-27,29,35H,17H2,1-2H3,(H,37,40)(H,42,43);/q;+1/p-1/b8-5+,20-16+;/t26-,27+,29-;/m1./s1
InChIKeyAKKICXRAWDLLAA-AFXUCSIVSA-M
XLogP0.98
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate?
The IUPAC name of sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate (CID 136763012) is sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate.
What is the SMILES notation for sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate?
The canonical SMILES for sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate is CC1(C)S[C@@H]2[C@H](/N=C(\[O-])COc3ccc(/C=C/C4=N/C(=C/c5ccc(-c6ccc[nH]6)n5B(F)F)C=C4)cc3)C(=O)N2[C@H]1C(=O)O.[Na+].
What is the InChIKey of sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate?
The InChIKey is AKKICXRAWDLLAA-AFXUCSIVSA-M. The full InChI is InChI=1S/C31H28BF2N5O5S.Na/c1-31(2)27(30(42)43)38-28(41)26(29(38)45-31)37-25(40)17-44-22-12-6-18(7-13-22)5-8-19-9-10-20(36-19)16-21-11-14-24(39(21)32(33)34)23-4-3-15-35-23;/h3-16,26-27,29,35H,17H2,1-2H3,(H,37,40)(H,42,43);/q;+1/p-1/b8-5+,20-16+;/t26-,27+,29-;/m1./s1.
What are the key properties of sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate?
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate has a molecular weight of 653.45 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanimidate is sourced from PubChem (CID 136763012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).