(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H27BrClN3O4S — CID 23754753

About (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754753) has the molecular formula C22H27BrClN3O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-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-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754753
• Molecular Formula: C22H27BrClN3O4S
• Molecular Weight: 544.90 g/mol
• Exact Mass: 543.06
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2ccccc2Cl)N([C@@H](CO)C(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C22H27BrClN3O4S/c1-10(2)14(9-28)27-18(20(30)26-13-7-5-4-6-12(13)24)22-8-11(23)17(32-22)15(19(29)25-3)16(22)21(27)31/h4-7,10-11,14-18,28H,8-9H2,1-3H3,(H,25,29)(H,26,30)/t11?,14-,15+,16-,17+,18?,22?/m0/s1
• InChIKey: NXBMALIMBZWPPS-BBEUWFTASA-N
• XLogP: 2.51
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.90
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-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-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754753) is (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-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-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-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-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2ccccc2Cl)N([C@@H](CO)C(C)C)C(=O)[C@H]13.

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

The InChIKey is NXBMALIMBZWPPS-BBEUWFTASA-N. The full InChI is InChI=1S/C22H27BrClN3O4S/c1-10(2)14(9-28)27-18(20(30)26-13-7-5-4-6-12(13)24)22-8-11(23)17(32-22)15(19(29)25-3)16(22)21(27)31/h4-7,10-11,14-18,28H,8-9H2,1-3H3,(H,25,29)(H,26,30)/t11?,14-,15+,16-,17+,18?,22?/m0/s1.

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

(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 544.90 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).