(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C31H28BF2N5O5S — CID 136763013

IUPAC(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=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
InChIInChI=1S/C31H28BF2N5O5S/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)/b8-5+,20-16+/t26-,27+,29-/m1/s1
InChIKeyILTPLLYCKZFEBQ-KGHFMJESSA-N
MW631.47 g/mol
LogP4.33
Rot. Bonds10

About (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 136763013) has the molecular formula C31H28BF2N5O5S and a molecular weight of 631.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID136763013
Molecular FormulaC31H28BF2N5O5S
Molecular Weight631.47 g/mol
Exact Mass631.19
IUPAC Name(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=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
InChIInChI=1S/C31H28BF2N5O5S/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)/b8-5+,20-16+/t26-,27+,29-/m1/s1
InChIKeyILTPLLYCKZFEBQ-KGHFMJESSA-N
XLogP4.33
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 136763013) is (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=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.
What is the InChIKey of (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ILTPLLYCKZFEBQ-KGHFMJESSA-N. The full InChI is InChI=1S/C31H28BF2N5O5S/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)/b8-5+,20-16+/t26-,27+,29-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 631.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-[4-[(E)-2-[(5E)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 136763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).