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

C26H31N3O6 — CID 134830299

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

2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 134830299) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 134830299
• Molecular Formula: C26H31N3O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.22
• IUPAC Name: 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1
• InChI: InChI=1S/C26H31N3O6/c1-16(30)28-18-6-11-23-21(12-18)26(32)29(2)22-10-9-20(35-24(22)15-34-23)13-25(31)27-14-17-4-7-19(33-3)8-5-17/h4-8,11-12,20,22,24H,9-10,13-15H2,1-3H3,(H,27,31)(H,28,30)/t20-,22+,24-/m1/s1
• InChIKey: LMXYUGNLGIKXGE-JCTONOIOSA-N
• XLogP: 2.74
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 134830299) is 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1.

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

The InChIKey is LMXYUGNLGIKXGE-JCTONOIOSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-16(30)28-18-6-11-23-21(12-18)26(32)29(2)22-10-9-20(35-24(22)15-34-23)13-25(31)27-14-17-4-7-19(33-3)8-5-17/h4-8,11-12,20,22,24H,9-10,13-15H2,1-3H3,(H,27,31)(H,28,30)/t20-,22+,24-/m1/s1.

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

2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 134830299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).