2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

C21H31N5O5 — CID 40781507

About 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40781507) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 40781507
• Molecular Formula: C21H31N5O5
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.23
• IUPAC Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)C[C@@H]1O[C@H](Cn2cc(CN(C)Cc3ccccc3)nn2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H31N5O5/c1-25(11-15-6-4-3-5-7-15)12-16-13-26(24-23-16)14-18-21(29)20(28)17(31-18)10-19(27)22-8-9-30-2/h3-7,13,17-18,20-21,28-29H,8-12,14H2,1-2H3,(H,22,27)/t17-,18+,20-,21+/m0/s1
• InChIKey: JYVKBAOHZBSMNW-IZZBFERCSA-N
• XLogP: -0.45
• TPSA: 121.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide (CID 40781507) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1O[C@H](Cn2cc(CN(C)Cc3ccccc3)nn2)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is JYVKBAOHZBSMNW-IZZBFERCSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-25(11-15-6-4-3-5-7-15)12-16-13-26(24-23-16)14-18-21(29)20(28)17(31-18)10-19(27)22-8-9-30-2/h3-7,13,17-18,20-21,28-29H,8-12,14H2,1-2H3,(H,22,27)/t17-,18+,20-,21+/m0/s1.

What are the key properties of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide?

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of -0.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40781507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).