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

C25H33BrClN3O4S — CID 23812850

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

(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812850) has the molecular formula C25H33BrClN3O4S and a molecular weight of 586.98 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812850
• Molecular Formula: C25H33BrClN3O4S
• Molecular Weight: 586.98 g/mol
• Exact Mass: 585.11
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C25H33BrClN3O4S/c1-4-9-28-22(32)18-19-24(34)30(16(12-31)10-13(2)3)21(25(19)11-17(26)20(18)35-25)23(33)29-15-7-5-14(27)6-8-15/h5-8,13,16-21,31H,4,9-12H2,1-3H3,(H,28,32)(H,29,33)/t16-,17?,18+,19+,20+,21?,25?/m1/s1
• InChIKey: OHFFJNYNYDODCX-KKDCFONDSA-N
• XLogP: 3.68
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	3.68
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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812850) is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3.

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

The InChIKey is OHFFJNYNYDODCX-KKDCFONDSA-N. The full InChI is InChI=1S/C25H33BrClN3O4S/c1-4-9-28-22(32)18-19-24(34)30(16(12-31)10-13(2)3)21(25(19)11-17(26)20(18)35-25)23(33)29-15-7-5-14(27)6-8-15/h5-8,13,16-21,31H,4,9-12H2,1-3H3,(H,28,32)(H,29,33)/t16-,17?,18+,19+,20+,21?,25?/m1/s1.

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

(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 586.98 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).