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

C21H31N5O4 — CID 40777932

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

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 40777932) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
• PubChem CID: 40777932
• Molecular Formula: C21H31N5O4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.24
• IUPAC Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)C[C@@H]1O[C@H](Cn2cc(CN(C)Cc3ccccc3)nn2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H31N5O4/c1-14(2)22-19(27)9-17-20(28)21(29)18(30-17)13-26-12-16(23-24-26)11-25(3)10-15-7-5-4-6-8-15/h4-8,12,14,17-18,20-21,28-29H,9-11,13H2,1-3H3,(H,22,27)/t17-,18+,20-,21+/m0/s1
• InChIKey: QFJYBMBCWBMXAD-IZZBFERCSA-N
• XLogP: 0.31
• TPSA: 112.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-propan-2-ylacetamide?

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-propan-2-ylacetamide (CID 40777932) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.

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-propan-2-ylacetamide?

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-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?

The InChIKey is QFJYBMBCWBMXAD-IZZBFERCSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-14(2)22-19(27)9-17-20(28)21(29)18(30-17)13-26-12-16(23-24-26)11-25(3)10-15-7-5-4-6-8-15/h4-8,12,14,17-18,20-21,28-29H,9-11,13H2,1-3H3,(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-propan-2-ylacetamide?

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 417.51 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-propan-2-ylacetamide is sourced from PubChem (CID 40777932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).