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

C26H27BrClN3O4S — CID 23754674

About (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754674) has the molecular formula C26H27BrClN3O4S and a molecular weight of 592.94 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754674
• Molecular Formula: C26H27BrClN3O4S
• Molecular Weight: 592.94 g/mol
• Exact Mass: 591.06
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC12CC3Br
• InChI: InChI=1S/C26H27BrClN3O4S/c27-18-13-26-20(19(21(18)36-26)23(33)29-14-15-5-2-1-3-6-15)25(35)31(11-4-12-32)22(26)24(34)30-17-9-7-16(28)8-10-17/h1-3,5-10,18-22,32H,4,11-14H2,(H,29,33)(H,30,34)/t18?,19-,20-,21-,22?,26?/m0/s1
• InChIKey: ZHINUQIIVSTRTR-NRNGZIOXSA-N
• XLogP: 3.44
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.94
LogP ≤ 5	3.44
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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754674) is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(Nc1ccc(Cl)cc1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC12CC3Br.

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

The InChIKey is ZHINUQIIVSTRTR-NRNGZIOXSA-N. The full InChI is InChI=1S/C26H27BrClN3O4S/c27-18-13-26-20(19(21(18)36-26)23(33)29-14-15-5-2-1-3-6-15)25(35)31(11-4-12-32)22(26)24(34)30-17-9-7-16(28)8-10-17/h1-3,5-10,18-22,32H,4,11-14H2,(H,29,33)(H,30,34)/t18?,19-,20-,21-,22?,26?/m0/s1.

What are the key properties of (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.94 g/mol, XLogP of 3.44, 8 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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).