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

C37H37BrClN3O4S — CID 23869819

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

(5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869819) has the molecular formula C37H37BrClN3O4S and a molecular weight of 735.14 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869819
• Molecular Formula: C37H37BrClN3O4S
• Molecular Weight: 735.14 g/mol
• Exact Mass: 733.14
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC(Br)[C@@H]1S3)c1ccccc1
• InChI: InChI=1S/C37H37BrClN3O4S/c1-4-19-40(25-16-10-7-11-17-25)34(44)29-30-35(45)42(28(22-43)24-14-8-6-9-15-24)33(37(30)21-26(38)32(29)47-37)36(46)41(20-5-2)31-23(3)13-12-18-27(31)39/h4-18,26,28-30,32-33,43H,1-2,19-22H2,3H3/t26?,28-,29+,30+,32+,33?,37?/m1/s1
• InChIKey: CUMWKERQZCWPPZ-PTYHVWFBSA-N
• XLogP: 6.58
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.14
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869819) is (5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC(Br)[C@@H]1S3)c1ccccc1.

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

The InChIKey is CUMWKERQZCWPPZ-PTYHVWFBSA-N. The full InChI is InChI=1S/C37H37BrClN3O4S/c1-4-19-40(25-16-10-7-11-17-25)34(44)29-30-35(45)42(28(22-43)24-14-8-6-9-15-24)33(37(30)21-26(38)32(29)47-37)36(46)41(20-5-2)31-23(3)13-12-18-27(31)39/h4-18,26,28-30,32-33,43H,1-2,19-22H2,3H3/t26?,28-,29+,30+,32+,33?,37?/m1/s1.

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

(5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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 735.14 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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 23869819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).