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

C34H36BrN3O4S — CID 23981607

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

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981607) has the molecular formula C34H36BrN3O4S and a molecular weight of 662.65 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981607
• Molecular Formula: C34H36BrN3O4S
• Molecular Weight: 662.65 g/mol
• Exact Mass: 661.16
• IUPAC Name: (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C34H36BrN3O4S/c1-20-10-9-11-21(2)28(20)37-32(41)30-34-17-25(35)29(43-34)26(31(40)36-18-23-14-7-4-8-15-23)27(34)33(42)38(30)24(19-39)16-22-12-5-3-6-13-22/h3-15,24-27,29-30,39H,16-19H2,1-2H3,(H,36,40)(H,37,41)/t24-,25?,26-,27+,29-,30?,34?/m1/s1
• InChIKey: XFRGJCXWWONKCE-CAFAACLQSA-N
• XLogP: 4.63
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	4.63
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)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981607) is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is XFRGJCXWWONKCE-CAFAACLQSA-N. The full InChI is InChI=1S/C34H36BrN3O4S/c1-20-10-9-11-21(2)28(20)37-32(41)30-34-17-25(35)29(43-34)26(31(40)36-18-23-14-7-4-8-15-23)27(34)33(42)38(30)24(19-39)16-22-12-5-3-6-13-22/h3-15,24-27,29-30,39H,16-19H2,1-2H3,(H,36,40)(H,37,41)/t24-,25?,26-,27+,29-,30?,34?/m1/s1.

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

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 662.65 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).