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

C26H33BrN2O6S — CID 23751909

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

ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751909) has the molecular formula C26H33BrN2O6S and a molecular weight of 581.53 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751909
• Molecular Formula: C26H33BrN2O6S
• Molecular Weight: 581.53 g/mol
• Exact Mass: 580.12
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C26H33BrN2O6S/c1-4-12-28(16-8-10-17(34-3)11-9-16)24(32)22-26-15-18(27)21(36-26)19(25(33)35-5-2)20(26)23(31)29(22)13-6-7-14-30/h4,8-11,18-22,30H,1,5-7,12-15H2,2-3H3/t18?,19-,20+,21-,22?,26?/m1/s1
• InChIKey: DDCALPGWDLNCNM-XRLZSAPBSA-N
• XLogP: 3.01
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751909) is ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccc(OC)cc1.

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

The InChIKey is DDCALPGWDLNCNM-XRLZSAPBSA-N. The full InChI is InChI=1S/C26H33BrN2O6S/c1-4-12-28(16-8-10-17(34-3)11-9-16)24(32)22-26-15-18(27)21(36-26)19(25(33)35-5-2)20(26)23(31)29(22)13-6-7-14-30/h4,8-11,18-22,30H,1,5-7,12-15H2,2-3H3/t18?,19-,20+,21-,22?,26?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 581.53 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).