[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane

C26H36N6O4S — CID 158565574

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane (PubChem CID 158565574) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 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 thiomorpholine-4-carboxylate;methane.

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 thiomorpholine-4-carboxylate;methane
• PubChem CID: 158565574
• Molecular Formula: C26H36N6O4S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.25
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
• SMILES: C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCSCC3)n12
• InChI: InChI=1S/C25H32N6O4S.CH4/c1-25(2,26)23(32)27-20(17-34-15-18-7-4-3-5-8-18)22-29-28-21-10-6-9-19(31(21)22)16-35-24(33)30-11-13-36-14-12-30;/h3-10,20H,11-17,26H2,1-2H3,(H,27,32);1H4/t20-;/m1./s1
• InChIKey: HRKWQBWSIRBZDV-VEIFNGETSA-N
• XLogP: 3.16
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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 thiomorpholine-4-carboxylate;methane?

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 thiomorpholine-4-carboxylate;methane (CID 158565574) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane.

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 thiomorpholine-4-carboxylate;methane?

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 thiomorpholine-4-carboxylate;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCSCC3)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 thiomorpholine-4-carboxylate;methane?

The InChIKey is HRKWQBWSIRBZDV-VEIFNGETSA-N. The full InChI is InChI=1S/C25H32N6O4S.CH4/c1-25(2,26)23(32)27-20(17-34-15-18-7-4-3-5-8-18)22-29-28-21-10-6-9-19(31(21)22)16-35-24(33)30-11-13-36-14-12-30;/h3-10,20H,11-17,26H2,1-2H3,(H,27,32);1H4/t20-;/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 thiomorpholine-4-carboxylate;methane?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane has a molecular weight of 528.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 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 thiomorpholine-4-carboxylate;methane is sourced from PubChem (CID 158565574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).