2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide

C24H27N3O6 — CID 54638959

About 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54638959) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 54638959
• Molecular Formula: C24H27N3O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
• SMILES: C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1
• InChI: InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m1/s1
• InChIKey: UDMIDSQAUXVXMN-JHGBEIFQSA-N
• XLogP: 2.49
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The IUPAC name of 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54638959) is 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

What is the SMILES notation for 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The canonical SMILES for 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1.

What is the InChIKey of 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The InChIKey is UDMIDSQAUXVXMN-JHGBEIFQSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m1/s1.

What are the key properties of 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54638959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).