2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C30H39FN2O6SSi — CID 70348184

About 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70348184) has the molecular formula C30H39FN2O6SSi and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 70348184
• Molecular Formula: C30H39FN2O6SSi
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.23
• IUPAC Name: 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc([C@@H](OCOCC[Si](C)(C)C)C(=O)N(CCCc2ccccc2F)Cc2nc(C(=O)O)c(C)s2)cc1
• InChI: InChI=1S/C30H39FN2O6SSi/c1-21-27(30(35)36)32-26(40-21)19-33(16-8-10-22-9-6-7-11-25(22)31)29(34)28(23-12-14-24(37-2)15-13-23)39-20-38-17-18-41(3,4)5/h6-7,9,11-15,28H,8,10,16-20H2,1-5H3,(H,35,36)/t28-/m1/s1
• InChIKey: QCZXACNOVQUGRB-MUUNZHRXSA-N
• XLogP: 6.33
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70348184) is 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is COc1ccc([C@@H](OCOCC[Si](C)(C)C)C(=O)N(CCCc2ccccc2F)Cc2nc(C(=O)O)c(C)s2)cc1.

What is the InChIKey of 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is QCZXACNOVQUGRB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H39FN2O6SSi/c1-21-27(30(35)36)32-26(40-21)19-33(16-8-10-22-9-6-7-11-25(22)31)29(34)28(23-12-14-24(37-2)15-13-23)39-20-38-17-18-41(3,4)5/h6-7,9,11-15,28H,8,10,16-20H2,1-5H3,(H,35,36)/t28-/m1/s1.

What are the key properties of 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 602.80 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-fluorophenyl)propyl-[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).