[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane

C24H34N6O5S — CID 159742761

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane (PubChem CID 159742761) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
• PubChem CID: 159742761
• Molecular Formula: C24H34N6O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.23
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
• SMILES: C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2scc(COC(=O)N3CCOCC3)n12
• InChI: InChI=1S/C23H30N6O5S.CH4/c1-23(2,24)20(30)25-18(14-33-12-16-6-4-3-5-7-16)19-26-27-21-29(19)17(15-35-21)13-34-22(31)28-8-10-32-11-9-28;/h3-7,15,18H,8-14,24H2,1-2H3,(H,25,30);1H4/t18-;/m1./s1
• InChIKey: NCQZEYXAUNXFGD-GMUIIQOCSA-N
• XLogP: 2.51
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane (CID 159742761) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2scc(COC(=O)N3CCOCC3)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane?

The InChIKey is NCQZEYXAUNXFGD-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H30N6O5S.CH4/c1-23(2,24)20(30)25-18(14-33-12-16-6-4-3-5-7-16)19-26-27-21-29(19)17(15-35-21)13-34-22(31)28-8-10-32-11-9-28;/h3-7,15,18H,8-14,24H2,1-2H3,(H,25,30);1H4/t18-;/m1./s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane has a molecular weight of 518.64 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane is sourced from PubChem (CID 159742761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).