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

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978728) has the molecular formula C24H31BrN2O5S and a molecular weight of 539.49 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978728
Molecular Formula	C24H31BrN2O5S
Molecular Weight	539.49 g/mol
Exact Mass	538.11
IUPAC Name	ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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)Nc2cc(C)ccc2C)N([C@@H](CC)CO)C(=O)[C@H]13
InChI	InChI=1S/C24H31BrN2O5S/c1-5-14(11-28)27-20(21(29)26-16-9-12(3)7-8-13(16)4)24-10-15(25)19(33-24)17(18(24)22(27)30)23(31)32-6-2/h7-9,14-15,17-20,28H,5-6,10-11H2,1-4H3,(H,26,29)/t14-,15?,17+,18-,19+,20?,24?/m0/s1
InChIKey	LYXZVRPAEZOLSH-WTUHCQSPSA-N
XLogP	3.04
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	3.04
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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978728) is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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)Nc2cc(C)ccc2C)N([C@@H](CC)CO)C(=O)[C@H]13.

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

The InChIKey is LYXZVRPAEZOLSH-WTUHCQSPSA-N. The full InChI is InChI=1S/C24H31BrN2O5S/c1-5-14(11-28)27-20(21(29)26-16-9-12(3)7-8-13(16)4)24-10-15(25)19(33-24)17(18(24)22(27)30)23(31)32-6-2/h7-9,14-15,17-20,28H,5-6,10-11H2,1-4H3,(H,26,29)/t14-,15?,17+,18-,19+,20?,24?/m0/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 539.49 g/mol, XLogP of 3.04, 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-[(2,5-dimethylphenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).