[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate

C22H30N6O4 — CID 59606654

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate (PubChem CID 59606654) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate
• PubChem CID: 59606654
• Molecular Formula: C22H30N6O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.23
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCC1CC=Cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n21
• InChI: InChI=1S/C22H30N6O4/c1-22(2,23)20(29)25-17(14-31-12-15-8-5-4-6-9-15)19-27-26-18-11-7-10-16(28(18)19)13-32-21(30)24-3/h4-9,11,16-17H,10,12-14,23H2,1-3H3,(H,24,30)(H,25,29)/t16?,17-/m1/s1
• InChIKey: ODABWIBSCPJNKN-ZYMOGRSISA-N
• XLogP: 1.70
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate (CID 59606654) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate is CNC(=O)OCC1CC=Cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n21.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate?

The InChIKey is ODABWIBSCPJNKN-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H30N6O4/c1-22(2,23)20(29)25-17(14-31-12-15-8-5-4-6-9-15)19-27-26-18-11-7-10-16(28(18)19)13-32-21(30)24-3/h4-9,11,16-17H,10,12-14,23H2,1-3H3,(H,24,30)(H,25,29)/t16?,17-/m1/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate has a molecular weight of 442.52 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methylcarbamate is sourced from PubChem (CID 59606654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).