ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838752) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838752
Molecular Formula	C22H27BrN2O5S
Molecular Weight	511.44 g/mol
Exact Mass	510.08
IUPAC Name	ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1S3
InChI	InChI=1S/C22H27BrN2O5S/c1-3-30-21(29)15-16-20(28)25(12(2)11-26)18(22(16)9-14(23)17(15)31-22)19(27)24-10-13-7-5-4-6-8-13/h4-8,12,14-18,26H,3,9-11H2,1-2H3,(H,24,27)/t12-,14?,15+,16+,17+,18?,22?/m1/s1
InChIKey	FQSFZHMLGBNOPQ-VCXKERTCSA-N
XLogP	1.71
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838752) is ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FQSFZHMLGBNOPQ-VCXKERTCSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-3-30-21(29)15-16-20(28)25(12(2)11-26)18(22(16)9-14(23)17(15)31-22)19(27)24-10-13-7-5-4-6-8-13/h4-8,12,14-18,26H,3,9-11H2,1-2H3,(H,24,27)/t12-,14?,15+,16+,17+,18?,22?/m1/s1.

What are the key properties of ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).