2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide

C22H31N3O5 — CID 54640504

About 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54640504) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 54640504
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-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)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1
• InChI: InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1
• InChIKey: NQVHKOMHSOOYQX-GSEOLPGOSA-N
• XLogP: 0.39
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
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)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The IUPAC name of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54640504) is 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

What is the SMILES notation for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The canonical SMILES for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-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)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1.

What is the InChIKey of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The InChIKey is NQVHKOMHSOOYQX-GSEOLPGOSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1.

What are the key properties of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54640504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).