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

C26H28ClN3O4S — CID 23869360

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

(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869360) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869360
• Molecular Formula: C26H28ClN3O4S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.15
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC2(S3)C1C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O4S/c1-15(14-31)30-22(24(33)29-18-10-6-5-9-17(18)27)26-12-11-19(35-26)20(21(26)25(30)34)23(32)28-13-16-7-3-2-4-8-16/h2-10,15,19-22,31H,11-14H2,1H3,(H,28,32)(H,29,33)/t15-,19-,20+,21+,22?,26?/m1/s1
• InChIKey: KXVQPSBVRCZINJ-CCUQLVICSA-N
• XLogP: 3.07
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869360) is (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-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,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC2(S3)C1C(=O)Nc1ccccc1Cl.

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

The InChIKey is KXVQPSBVRCZINJ-CCUQLVICSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-15(14-31)30-22(24(33)29-18-10-6-5-9-17(18)27)26-12-11-19(35-26)20(21(26)25(30)34)23(32)28-13-16-7-3-2-4-8-16/h2-10,15,19-22,31H,11-14H2,1H3,(H,28,32)(H,29,33)/t15-,19-,20+,21+,22?,26?/m1/s1.

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

(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 514.05 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).