ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838720) has the molecular formula C26H33BrN2O5S and a molecular weight of 565.53 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838720
Molecular Formula	C26H33BrN2O5S
Molecular Weight	565.53 g/mol
Exact Mass	564.13
IUPAC Name	ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC2CCCCC2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChI	InChI=1S/C26H33BrN2O5S/c1-2-34-25(33)19-20-24(32)29(18(14-30)15-9-5-3-6-10-15)22(26(20)13-17(27)21(19)35-26)23(31)28-16-11-7-4-8-12-16/h3,5-6,9-10,16-22,30H,2,4,7-8,11-14H2,1H3,(H,28,31)/t17?,18-,19-,20+,21-,22?,26?/m1/s1
InChIKey	ATEFIKLNEKHZIO-DMWKIODZSA-N
XLogP	3.20
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.20
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,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838720) is ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC2CCCCC2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

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

The InChIKey is ATEFIKLNEKHZIO-DMWKIODZSA-N. The full InChI is InChI=1S/C26H33BrN2O5S/c1-2-34-25(33)19-20-24(32)29(18(14-30)15-9-5-3-6-10-15)22(26(20)13-17(27)21(19)35-26)23(31)28-16-11-7-4-8-12-16/h3,5-6,9-10,16-22,30H,2,4,7-8,11-14H2,1H3,(H,28,31)/t17?,18-,19-,20+,21-,22?,26?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 565.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).