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

C27H30ClN3O5S — CID 23783435

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

(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783435) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783435
• Molecular Formula: C27H30ClN3O5S
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.16
• IUPAC Name: (5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@H](C)CO)C(C(=O)Nc4ccccc4Cl)C34CC[C@H]2S4)cc1
• InChI: InChI=1S/C27H30ClN3O5S/c1-3-36-17-10-8-16(9-11-17)29-24(33)21-20-12-13-27(37-20)22(21)26(35)31(15(2)14-32)23(27)25(34)30-19-7-5-4-6-18(19)28/h4-11,15,20-23,32H,3,12-14H2,1-2H3,(H,29,33)(H,30,34)/t15-,20-,21+,22+,23?,27?/m1/s1
• InChIKey: NWRFSVQGBUKPIO-HXLSYLMMSA-N
• XLogP: 3.79
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783435) is (5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@H](C)CO)C(C(=O)Nc4ccccc4Cl)C34CC[C@H]2S4)cc1.

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

The InChIKey is NWRFSVQGBUKPIO-HXLSYLMMSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-3-36-17-10-8-16(9-11-17)29-24(33)21-20-12-13-27(37-20)22(21)26(35)31(15(2)14-32)23(27)25(34)30-19-7-5-4-6-18(19)28/h4-11,15,20-23,32H,3,12-14H2,1-2H3,(H,29,33)(H,30,34)/t15-,20-,21+,22+,23?,27?/m1/s1.

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

(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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 544.07 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-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 23783435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).