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

C26H31BrN2O5S — CID 23781920

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

prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781920) has the molecular formula C26H31BrN2O5S and a molecular weight of 563.51 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781920
• Molecular Formula: C26H31BrN2O5S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.11
• IUPAC Name: prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C26H31BrN2O5S/c1-5-9-28(18-13-15(3)7-8-16(18)4)24(32)22-26-14-17(27)21(35-26)19(25(33)34-12-6-2)20(26)23(31)29(22)10-11-30/h5-8,13,17,19-22,30H,1-2,9-12,14H2,3-4H3/t17?,19-,20+,21-,22?,26?/m1/s1
• InChIKey: YKTLLHGUNOYMQW-ZYXOHNQQSA-N
• XLogP: 3.01
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	3.01
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 prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781920) is prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCO)C(=O)[C@H]13.

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

The InChIKey is YKTLLHGUNOYMQW-ZYXOHNQQSA-N. The full InChI is InChI=1S/C26H31BrN2O5S/c1-5-9-28(18-13-15(3)7-8-16(18)4)24(32)22-26-14-17(27)21(35-26)19(25(33)34-12-6-2)20(26)23(31)29(22)10-11-30/h5-8,13,17,19-22,30H,1-2,9-12,14H2,3-4H3/t17?,19-,20+,21-,22?,26?/m1/s1.

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

prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 563.51 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).