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

C29H33BrClN3O4S — CID 23925682

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

(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925682) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925682
• Molecular Formula: C29H33BrClN3O4S
• Molecular Weight: 635.02 g/mol
• Exact Mass: 633.11
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H33BrClN3O4S/c1-16(2)12-20(15-35)34-25(27(37)33-19-10-8-18(31)9-11-19)29-13-21(30)24(39-29)22(23(29)28(34)38)26(36)32-14-17-6-4-3-5-7-17/h3-11,16,20-25,35H,12-15H2,1-2H3,(H,32,36)(H,33,37)/t20-,21?,22+,23+,24+,25?,29?/m1/s1
• InChIKey: PNMJSYCJPMJSHX-QWUICUQNSA-N
• XLogP: 4.47
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	4.47
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)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925682) is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is PNMJSYCJPMJSHX-QWUICUQNSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-16(2)12-20(15-35)34-25(27(37)33-19-10-8-18(31)9-11-19)29-13-21(30)24(39-29)22(23(29)28(34)38)26(36)32-14-17-6-4-3-5-7-17/h3-11,16,20-25,35H,12-15H2,1-2H3,(H,32,36)(H,33,37)/t20-,21?,22+,23+,24+,25?,29?/m1/s1.

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

(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 635.02 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).