ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H35BrN2O5S — CID 23810110

About ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810110) has the molecular formula C23H35BrN2O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810110
• Molecular Formula: C23H35BrN2O5S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.15
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-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)C(C)C
• InChI: InChI=1S/C23H35BrN2O5S/c1-5-10-25(14(3)4)21(29)19-23-13-15(24)18(32-23)16(22(30)31-6-2)17(23)20(28)26(19)11-8-7-9-12-27/h5,14-19,27H,1,6-13H2,2-4H3/t15?,16-,17-,18-,19?,23?/m0/s1
• InChIKey: JUYBSPCINJZQOO-KAIDYQAYSA-N
• XLogP: 2.60
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	2.60
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,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810110) is ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-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)C(C)C.

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

The InChIKey is JUYBSPCINJZQOO-KAIDYQAYSA-N. The full InChI is InChI=1S/C23H35BrN2O5S/c1-5-10-25(14(3)4)21(29)19-23-13-15(24)18(32-23)16(22(30)31-6-2)17(23)20(28)26(19)11-8-7-9-12-27/h5,14-19,27H,1,6-13H2,2-4H3/t15?,16-,17-,18-,19?,23?/m0/s1.

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

ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 531.51 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).