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

C25H39BrN2O5S — CID 23781008

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

ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781008) has the molecular formula C25H39BrN2O5S and a molecular weight of 559.57 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781008
• Molecular Formula: C25H39BrN2O5S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 558.18
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C25H39BrN2O5S/c1-8-10-28(24(6,7)14-23(3,4)5)21(31)19-25-13-15(26)18(34-25)16(22(32)33-9-2)17(25)20(30)27(19)11-12-29/h8,15-19,29H,1,9-14H2,2-7H3/t15?,16-,17+,18-,19?,25?/m1/s1
• InChIKey: ORNNBNWUVVXIJH-RXKVXGJESA-N
• XLogP: 3.24
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781008) is ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)C(C)(C)CC(C)(C)C.

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

The InChIKey is ORNNBNWUVVXIJH-RXKVXGJESA-N. The full InChI is InChI=1S/C25H39BrN2O5S/c1-8-10-28(24(6,7)14-23(3,4)5)21(31)19-25-13-15(26)18(34-25)16(22(32)33-9-2)17(25)20(30)27(19)11-12-29/h8,15-19,29H,1,9-14H2,2-7H3/t15?,16-,17+,18-,19?,25?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 559.57 g/mol, XLogP of 3.24, 9 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-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).