[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate

C26H34N6O5 — CID 58784145

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate (PubChem CID 58784145) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
• PubChem CID: 58784145
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NC3CCOCC3)n12
• InChI: InChI=1S/C26H34N6O5/c1-26(2,27)24(33)29-21(17-36-15-18-7-4-3-5-8-18)23-31-30-22-10-6-9-20(32(22)23)16-37-25(34)28-19-11-13-35-14-12-19/h3-10,19,21H,11-17,27H2,1-2H3,(H,28,34)(H,29,33)/t21-/m1/s1
• InChIKey: OJLLJHJGCRUVJN-OAQYLSRUSA-N
• XLogP: 2.25
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate (CID 58784145) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NC3CCOCC3)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate?

The InChIKey is OJLLJHJGCRUVJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-26(2,27)24(33)29-21(17-36-15-18-7-4-3-5-8-18)23-31-30-22-10-6-9-20(32(22)23)16-37-25(34)28-19-11-13-35-14-12-19/h3-10,19,21H,11-17,27H2,1-2H3,(H,28,34)(H,29,33)/t21-/m1/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate has a molecular weight of 510.60 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate is sourced from PubChem (CID 58784145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).