2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide

C25H30N2O6 — CID 54647567

About 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 54647567) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 54647567
• Molecular Formula: C25H30N2O6
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
• SMILES: COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2
• InChI: InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m0/s1
• InChIKey: CMSFJVGZZAIMOJ-FZIATNMDSA-N
• XLogP: 2.01
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (CID 54647567) is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2.

What is the InChIKey of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is CMSFJVGZZAIMOJ-FZIATNMDSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m0/s1.

What are the key properties of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 454.52 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).