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

C30H39FN2O6SSi — CID 70348017

IUPAC2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc([C@@H](OCOCC[Si](C)(C)C)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)c(F)c1
InChIInChI=1S/C30H39FN2O6SSi/c1-21-27(30(35)36)32-26(40-21)19-33(15-9-12-22-10-7-6-8-11-22)29(34)28(39-20-38-16-17-41(3,4)5)24-14-13-23(37-2)18-25(24)31/h6-8,10-11,13-14,18,28H,9,12,15-17,19-20H2,1-5H3,(H,35,36)/t28-/m1/s1
InChIKeyBOFCUSLHVDEHFW-MUUNZHRXSA-N
MW602.80 g/mol
LogP6.33
Rot. Bonds16

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

2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70348017) has the molecular formula C30H39FN2O6SSi and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID70348017
Molecular FormulaC30H39FN2O6SSi
Molecular Weight602.80 g/mol
Exact Mass602.23
IUPAC Name2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc([C@@H](OCOCC[Si](C)(C)C)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)c(F)c1
InChIInChI=1S/C30H39FN2O6SSi/c1-21-27(30(35)36)32-26(40-21)19-33(15-9-12-22-10-7-6-8-11-22)29(34)28(39-20-38-16-17-41(3,4)5)24-14-13-23(37-2)18-25(24)31/h6-8,10-11,13-14,18,28H,9,12,15-17,19-20H2,1-5H3,(H,35,36)/t28-/m1/s1
InChIKeyBOFCUSLHVDEHFW-MUUNZHRXSA-N
XLogP6.33
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70348017) is 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is COc1ccc([C@@H](OCOCC[Si](C)(C)C)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)c(F)c1.
What is the InChIKey of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is BOFCUSLHVDEHFW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H39FN2O6SSi/c1-21-27(30(35)36)32-26(40-21)19-33(15-9-12-22-10-7-6-8-11-22)29(34)28(39-20-38-16-17-41(3,4)5)24-14-13-23(37-2)18-25(24)31/h6-8,10-11,13-14,18,28H,9,12,15-17,19-20H2,1-5H3,(H,35,36)/t28-/m1/s1.
What are the key properties of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)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-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).