(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H38N4O5S — CID 23897629

About (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897629) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897629
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1C[C@@H]2SC13C(C(=O)NCCN1CCOCC1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C31H38N4O5S/c1-20-18-24-25(28(37)33-22-10-6-3-7-11-22)26-30(39)35(23(19-36)21-8-4-2-5-9-21)27(31(20,26)41-24)29(38)32-12-13-34-14-16-40-17-15-34/h2-11,20,23-27,36H,12-19H2,1H3,(H,32,38)(H,33,37)/t20?,23-,24+,25-,26+,27?,31?/m1/s1
• InChIKey: SQROUCZBNGWGGG-YKSNKEDISA-N
• XLogP: 2.14
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897629) is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1C[C@@H]2SC13C(C(=O)NCCN1CCOCC1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1.

What is the InChIKey of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is SQROUCZBNGWGGG-YKSNKEDISA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-20-18-24-25(28(37)33-22-10-6-3-7-11-22)26-30(39)35(23(19-36)21-8-4-2-5-9-21)27(31(20,26)41-24)29(38)32-12-13-34-14-16-40-17-15-34/h2-11,20,23-27,36H,12-19H2,1H3,(H,32,38)(H,33,37)/t20?,23-,24+,25-,26+,27?,31?/m1/s1.

What are the key properties of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 578.74 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).