ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H37BrN2O6 — CID 23899230

About ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899230) has the molecular formula C28H37BrN2O6 and a molecular weight of 577.52 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899230
• Molecular Formula: C28H37BrN2O6
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)[C@H]1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3O[C@@]21CC3Br)c1cc(C)ccc1C
• InChI: InChI=1S/C28H37BrN2O6/c1-5-12-30(20-15-17(3)10-11-18(20)4)26(34)24-28-16-19(29)23(37-28)21(27(35)36-6-2)22(28)25(33)31(24)13-8-7-9-14-32/h5,10-11,15,19,21-24,32H,1,6-9,12-14,16H2,2-4H3/t19?,21-,22+,23-,24-,28+/m1/s1
• InChIKey: JMQKZWBLAXNHBT-FCCHBBGOSA-N
• XLogP: 3.30
• TPSA: 96.38 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	577.52
LogP ≤ 5	3.30
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 (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899230) is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)[C@H]1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3O[C@@]21CC3Br)c1cc(C)ccc1C.

What is the InChIKey of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is JMQKZWBLAXNHBT-FCCHBBGOSA-N. The full InChI is InChI=1S/C28H37BrN2O6/c1-5-12-30(20-15-17(3)10-11-18(20)4)26(34)24-28-16-19(29)23(37-28)21(27(35)36-6-2)22(28)25(33)31(24)13-8-7-9-14-32/h5,10-11,15,19,21-24,32H,1,6-9,12-14,16H2,2-4H3/t19?,21-,22+,23-,24-,28+/m1/s1.

What are the key properties of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 577.52 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).