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

C25H39N3O8S — CID 54659479

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

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54659479) has the molecular formula C25H39N3O8S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 54659479
• Molecular Formula: C25H39N3O8S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1
• InChI: InChI=1S/C25H39N3O8S/c1-33-20-3-6-22(7-4-20)37(31,32)28-16-19(29)17-35-18-24-23(28)8-5-21(36-24)15-25(30)26-9-2-10-27-11-13-34-14-12-27/h3-4,6-7,19,21,23-24,29H,2,5,8-18H2,1H3,(H,26,30)/t19-,21+,23+,24-/m0/s1
• InChIKey: RNEHOFFPJDJCHV-VSYWRSJOSA-N
• XLogP: 0.22
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54659479) is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

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

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1.

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

The InChIKey is RNEHOFFPJDJCHV-VSYWRSJOSA-N. The full InChI is InChI=1S/C25H39N3O8S/c1-33-20-3-6-22(7-4-20)37(31,32)28-16-19(29)17-35-18-24-23(28)8-5-21(36-24)15-25(30)26-9-2-10-27-11-13-34-14-12-27/h3-4,6-7,19,21,23-24,29H,2,5,8-18H2,1H3,(H,26,30)/t19-,21+,23+,24-/m0/s1.

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

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 541.67 g/mol, XLogP of 0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54659479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).