[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate

C23H32N6O6S2 — CID 58783883

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate (PubChem CID 58783883) has the molecular formula C23H32N6O6S2 and a molecular weight of 552.68 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 N-methyl-N-(2-methylsulfonylethyl)carbamate.

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 N-methyl-N-(2-methylsulfonylethyl)carbamate
• PubChem CID: 58783883
• Molecular Formula: C23H32N6O6S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.18
• 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 N-methyl-N-(2-methylsulfonylethyl)carbamate
• SMILES: CN(CCS(C)(=O)=O)C(=O)OCc1csc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
• InChI: InChI=1S/C23H32N6O6S2/c1-23(2,24)20(30)25-18(14-34-12-16-8-6-5-7-9-16)19-26-27-21-29(19)17(15-36-21)13-35-22(31)28(3)10-11-37(4,32)33/h5-9,15,18H,10-14,24H2,1-4H3,(H,25,30)/t18-/m1/s1
• InChIKey: BEFFDMNSPUHYHZ-GOSISDBHSA-N
• XLogP: 1.52
• TPSA: 158.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-methyl-N-(2-methylsulfonylethyl)carbamate?

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 N-methyl-N-(2-methylsulfonylethyl)carbamate (CID 58783883) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate.

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 N-methyl-N-(2-methylsulfonylethyl)carbamate?

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 N-methyl-N-(2-methylsulfonylethyl)carbamate is CN(CCS(C)(=O)=O)C(=O)OCc1csc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)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 N-methyl-N-(2-methylsulfonylethyl)carbamate?

The InChIKey is BEFFDMNSPUHYHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N6O6S2/c1-23(2,24)20(30)25-18(14-34-12-16-8-6-5-7-9-16)19-26-27-21-29(19)17(15-36-21)13-35-22(31)28(3)10-11-37(4,32)33/h5-9,15,18H,10-14,24H2,1-4H3,(H,25,30)/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 N-methyl-N-(2-methylsulfonylethyl)carbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate has a molecular weight of 552.68 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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 N-methyl-N-(2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 58783883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).