ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H37BrN2O5S — CID 23978713

About ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978713) has the molecular formula C28H37BrN2O5S and a molecular weight of 593.58 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978713
• Molecular Formula: C28H37BrN2O5S
• Molecular Weight: 593.58 g/mol
• Exact Mass: 592.16
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1c(C)cccc1C
• InChI: InChI=1S/C28H37BrN2O5S/c1-5-13-30(22-17(3)11-10-12-18(22)4)26(34)24-28-16-19(29)23(37-28)20(27(35)36-6-2)21(28)25(33)31(24)14-8-7-9-15-32/h5,10-12,19-21,23-24,32H,1,6-9,13-16H2,2-4H3/t19?,20-,21+,23-,24?,28?/m1/s1
• InChIKey: PZMFBVHYGFCWCI-OCQGTPIMSA-N
• XLogP: 4.01
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978713) is ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1c(C)cccc1C.

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

The InChIKey is PZMFBVHYGFCWCI-OCQGTPIMSA-N. The full InChI is InChI=1S/C28H37BrN2O5S/c1-5-13-30(22-17(3)11-10-12-18(22)4)26(34)24-28-16-19(29)23(37-28)20(27(35)36-6-2)21(28)25(33)31(24)14-8-7-9-15-32/h5,10-12,19-21,23-24,32H,1,6-9,13-16H2,2-4H3/t19?,20-,21+,23-,24?,28?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).