(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H43BrClN3O5S — CID 23841675

About (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841675) has the molecular formula C36H43BrClN3O5S and a molecular weight of 745.18 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841675
• Molecular Formula: C36H43BrClN3O5S
• Molecular Weight: 745.18 g/mol
• Exact Mass: 743.18
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)C(C)C)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C36H43BrClN3O5S/c1-7-17-39(23-13-15-24(16-14-23)46-9-3)33(43)28-29-34(44)41(27(20-42)21(4)5)32(36(29)19-25(37)31(28)47-36)35(45)40(18-8-2)30-22(6)11-10-12-26(30)38/h7-8,10-16,21,25,27-29,31-32,42H,1-2,9,17-20H2,3-6H3/t25?,27-,28+,29-,31+,32?,36?/m0/s1
• InChIKey: LPTRJIJCKZVNQY-QXWDWVGMSA-N
• XLogP: 6.27
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.18
LogP ≤ 5	6.27
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 (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841675) is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)C(C)C)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LPTRJIJCKZVNQY-QXWDWVGMSA-N. The full InChI is InChI=1S/C36H43BrClN3O5S/c1-7-17-39(23-13-15-24(16-14-23)46-9-3)33(43)28-29-34(44)41(27(20-42)21(4)5)32(36(29)19-25(37)31(28)47-36)35(45)40(18-8-2)30-22(6)11-10-12-26(30)38/h7-8,10-16,21,25,27-29,31-32,42H,1-2,9,17-20H2,3-6H3/t25?,27-,28+,29-,31+,32?,36?/m0/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 745.18 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).