[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate

C26H32N6O4 — CID 58784160

About [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate

[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58784160) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 58784160
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC4CC43)n12
• InChI: InChI=1S/C26H32N6O4/c1-26(2,27)24(33)28-20(16-35-14-17-7-4-3-5-8-17)23-30-29-22-10-6-9-19(32(22)23)15-36-25(34)31-12-11-18-13-21(18)31/h3-10,18,20-21H,11-16,27H2,1-2H3,(H,28,33)
• InChIKey: WSLXWSGIGXJLAW-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58784160) is [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC4CC43)n12.

What is the InChIKey of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is WSLXWSGIGXJLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-26(2,27)24(33)28-20(16-35-14-17-7-4-3-5-8-17)23-30-29-22-10-6-9-19(32(22)23)15-36-25(34)31-12-11-18-13-21(18)31/h3-10,18,20-21H,11-16,27H2,1-2H3,(H,28,33).

What are the key properties of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate?

[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58784160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).