prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H25BrN2O5S — CID 54050329

IUPACprop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3Cc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C24H25BrN2O5S/c1-4-13-32-20(30)18-23(2,3)33-22-24(25,21(31)27(18)22)19(29)17(28)16-11-8-12-26(16)14-15-9-6-5-7-10-15/h4-12,18-19,22,29H,1,13-14H2,2-3H3/t18-,19?,22+,24?/m0/s1
InChIKeyLSKZSQUBNRLCRU-FQFUQWFBSA-N
MW533.44 g/mol
LogP3.01
Rot. Bonds8

About prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54050329) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54050329
Molecular FormulaC24H25BrN2O5S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Nameprop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3Cc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C24H25BrN2O5S/c1-4-13-32-20(30)18-23(2,3)33-22-24(25,21(31)27(18)22)19(29)17(28)16-11-8-12-26(16)14-15-9-6-5-7-10-15/h4-12,18-19,22,29H,1,13-14H2,2-3H3/t18-,19?,22+,24?/m0/s1
InChIKeyLSKZSQUBNRLCRU-FQFUQWFBSA-N
XLogP3.01
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54050329) is prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cccn3Cc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LSKZSQUBNRLCRU-FQFUQWFBSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-4-13-32-20(30)18-23(2,3)33-22-24(25,21(31)27(18)22)19(29)17(28)16-11-8-12-26(16)14-15-9-6-5-7-10-15/h4-12,18-19,22,29H,1,13-14H2,2-3H3/t18-,19?,22+,24?/m0/s1.
What are the key properties of prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 533.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).