2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

C27H34N2O6 — CID 54658339

About 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (PubChem CID 54658339) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• PubChem CID: 54658339
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• SMILES: CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21
• InChI: InChI=1S/C27H34N2O6/c1-2-27(32)29-16-20(30)17-33-18-25-24(29)13-12-23(35-25)14-26(31)28-15-19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,20,23-25,30H,2,12-18H2,1H3,(H,28,31)/t20-,23-,24-,25+/m0/s1
• InChIKey: KQYBQJLCTNVZAB-WAABAYLZSA-N
• XLogP: 3.03
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide (CID 54658339) is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21.

What is the InChIKey of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide?

The InChIKey is KQYBQJLCTNVZAB-WAABAYLZSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-2-27(32)29-16-20(30)17-33-18-25-24(29)13-12-23(35-25)14-26(31)28-15-19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,20,23-25,30H,2,12-18H2,1H3,(H,28,31)/t20-,23-,24-,25+/m0/s1.

What are the key properties of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide?

2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide has a molecular weight of 482.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54658339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).