2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

C26H28N4O5 — CID 54640740

About 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54640740) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
• PubChem CID: 54640740
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
• SMILES: Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO
• InChI: InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m0/s1
• InChIKey: PFEWRFQNGBURGF-YTFSRNRJSA-N
• XLogP: 3.79
• TPSA: 125.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.79
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,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The IUPAC name of 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (CID 54640740) is 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

What is the SMILES notation for 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The canonical SMILES for 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO.

What is the InChIKey of 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

The InChIKey is PFEWRFQNGBURGF-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m0/s1.

What are the key properties of 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?

2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 476.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54640740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).