2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide

C30H34N2O6S — CID 54657743

About 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54657743) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
• PubChem CID: 54657743
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1
• InChI: InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28-,29+/m1/s1
• InChIKey: LOPBZILAZMWERO-HTCHUFIESA-N
• XLogP: 3.99
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide?

The IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide (CID 54657743) is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide.

What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide?

The canonical SMILES for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide is Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1.

What is the InChIKey of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide?

The InChIKey is LOPBZILAZMWERO-HTCHUFIESA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28-,29+/m1/s1.

What are the key properties of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide?

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 550.68 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54657743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).