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

C22H31N3O5 — CID 54643049

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

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide (PubChem CID 54643049) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 54643049
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1
• InChI: InChI=1S/C22H31N3O5/c26-16-20-19(24-22(28)15-25-10-12-29-13-11-25)7-6-18(30-20)14-21(27)23-9-8-17-4-2-1-3-5-17/h1-7,18-20,26H,8-16H2,(H,23,27)(H,24,28)/t18-,19+,20-/m1/s1
• InChIKey: FVKHACKHNWQLTD-HSALFYBXSA-N
• XLogP: -0.13
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	-0.13
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,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide (CID 54643049) is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide is O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1.

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

The InChIKey is FVKHACKHNWQLTD-HSALFYBXSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-16-20-19(24-22(28)15-25-10-12-29-13-11-25)7-6-18(30-20)14-21(27)23-9-8-17-4-2-1-3-5-17/h1-7,18-20,26H,8-16H2,(H,23,27)(H,24,28)/t18-,19+,20-/m1/s1.

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

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 417.51 g/mol, XLogP of -0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54643049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).