2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone

C22H31N5O4 — CID 40777937

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

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 40777937) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 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]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 40777937
• Molecular Formula: C22H31N5O4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.24
• IUPAC Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone
• SMILES: CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C22H31N5O4/c1-25(12-16-7-3-2-4-8-16)13-17-14-27(24-23-17)15-19-22(30)21(29)18(31-19)11-20(28)26-9-5-6-10-26/h2-4,7-8,14,18-19,21-22,29-30H,5-6,9-13,15H2,1H3/t18-,19+,21-,22+/m0/s1
• InChIKey: ITBBKXBGZXGDKY-YUVXSKOASA-N
• XLogP: 0.41
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
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]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone (CID 40777937) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone.

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]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone is CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)nn1.

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]-1-pyrrolidin-1-ylethanone?

The InChIKey is ITBBKXBGZXGDKY-YUVXSKOASA-N. The full InChI is InChI=1S/C22H31N5O4/c1-25(12-16-7-3-2-4-8-16)13-17-14-27(24-23-17)15-19-22(30)21(29)18(31-19)11-20(28)26-9-5-6-10-26/h2-4,7-8,14,18-19,21-22,29-30H,5-6,9-13,15H2,1H3/t18-,19+,21-,22+/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]-1-pyrrolidin-1-ylethanone?

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 429.52 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 40777937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).