2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C25H38N4O7S — CID 54655003

About 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54655003) has the molecular formula C25H38N4O7S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 54655003
• Molecular Formula: C25H38N4O7S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@@H]1CO2
• InChI: InChI=1S/C25H38N4O7S/c1-3-37(32,33)27-18-5-8-22-20(15-18)25(31)28(2)21-7-6-19(36-23(21)17-35-22)16-24(30)26-9-4-10-29-11-13-34-14-12-29/h5,8,15,19,21,23,27H,3-4,6-7,9-14,16-17H2,1-2H3,(H,26,30)/t19-,21-,23-/m1/s1
• InChIKey: KDMWBJSZBUSQGM-KJXAQDMKSA-N
• XLogP: 1.06
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54655003) is 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@@H]1CO2.

What is the InChIKey of 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is KDMWBJSZBUSQGM-KJXAQDMKSA-N. The full InChI is InChI=1S/C25H38N4O7S/c1-3-37(32,33)27-18-5-8-22-20(15-18)25(31)28(2)21-7-6-19(36-23(21)17-35-22)16-24(30)26-9-4-10-29-11-13-34-14-12-29/h5,8,15,19,21,23,27H,3-4,6-7,9-14,16-17H2,1-2H3,(H,26,30)/t19-,21-,23-/m1/s1.

What are the key properties of 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 538.67 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54655003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).