(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H33N3O5S — CID 23841302

About (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841302) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841302
• Molecular Formula: C32H33N3O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.21
• IUPAC Name: (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2N([C@H](CO)c3ccccc3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)CCC23S4)cc1
• InChI: InChI=1S/C32H33N3O5S/c1-31-17-18-32(41-31)26(25(31)28(37)33-21-11-7-4-8-12-21)30(39)35(24(19-36)20-9-5-3-6-10-20)27(32)29(38)34-22-13-15-23(40-2)16-14-22/h3-16,24-27,36H,17-19H2,1-2H3,(H,33,37)(H,34,38)/t24-,25+,26+,27?,31-,32?/m1/s1
• InChIKey: DXSWSYSCUGJGAW-YEKJLLCESA-N
• XLogP: 4.49
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841302) is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is COc1ccc(NC(=O)C2N([C@H](CO)c3ccccc3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)CCC23S4)cc1.

What is the InChIKey of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DXSWSYSCUGJGAW-YEKJLLCESA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-31-17-18-32(41-31)26(25(31)28(37)33-21-11-7-4-8-12-21)30(39)35(24(19-36)20-9-5-3-6-10-20)27(32)29(38)34-22-13-15-23(40-2)16-14-22/h3-16,24-27,36H,17-19H2,1-2H3,(H,33,37)(H,34,38)/t24-,25+,26+,27?,31-,32?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 571.70 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).