(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34BrN3O4S — CID 23953758

About (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953758) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953758
• Molecular Formula: C29H34BrN3O4S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 599.15
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C29H34BrN3O4S/c1-4-13-31-26(35)21-22-28(37)33(20(15-34)18-11-6-5-7-12-18)25(29(22)14-19(30)24(21)38-29)27(36)32-23-16(2)9-8-10-17(23)3/h5-12,19-22,24-25,34H,4,13-15H2,1-3H3,(H,31,35)(H,32,36)/t19?,20-,21-,22+,24-,25?,29?/m1/s1
• InChIKey: KXAGKQRFGUWNJF-UASXYAEGSA-N
• XLogP: 3.97
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	3.97
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-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953758) is (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-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-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is KXAGKQRFGUWNJF-UASXYAEGSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-13-31-26(35)21-22-28(37)33(20(15-34)18-11-6-5-7-12-18)25(29(22)14-19(30)24(21)38-29)27(36)32-23-16(2)9-8-10-17(23)3/h5-12,19-22,24-25,34H,4,13-15H2,1-3H3,(H,31,35)(H,32,36)/t19?,20-,21-,22+,24-,25?,29?/m1/s1.

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

(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 600.58 g/mol, XLogP of 3.97, 8 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-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).