ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C31H41BrN2O6SSi — CID 70348388

IUPACethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](OCOCC[Si](C)(C)C)c2ccc(OC)cc2)sc1Br
InChIInChI=1S/C31H41BrN2O6SSi/c1-6-39-31(36)27-29(32)41-26(33-27)21-34(18-10-13-23-11-8-7-9-12-23)30(35)28(24-14-16-25(37-2)17-15-24)40-22-38-19-20-42(3,4)5/h7-9,11-12,14-17,28H,6,10,13,18-22H2,1-5H3/t28-/m1/s1
InChIKeyKLBSODRPIWVUCJ-MUUNZHRXSA-N
MW677.73 g/mol
LogP7.12
Rot. Bonds17

About ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 70348388) has the molecular formula C31H41BrN2O6SSi and a molecular weight of 677.73 g/mol. Its IUPAC name is ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID70348388
Molecular FormulaC31H41BrN2O6SSi
Molecular Weight677.73 g/mol
Exact Mass676.16
IUPAC Nameethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](OCOCC[Si](C)(C)C)c2ccc(OC)cc2)sc1Br
InChIInChI=1S/C31H41BrN2O6SSi/c1-6-39-31(36)27-29(32)41-26(33-27)21-34(18-10-13-23-11-8-7-9-12-23)30(35)28(24-14-16-25(37-2)17-15-24)40-22-38-19-20-42(3,4)5/h7-9,11-12,14-17,28H,6,10,13,18-22H2,1-5H3/t28-/m1/s1
InChIKeyKLBSODRPIWVUCJ-MUUNZHRXSA-N
XLogP7.12
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 70348388) is ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](OCOCC[Si](C)(C)C)c2ccc(OC)cc2)sc1Br.
What is the InChIKey of ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KLBSODRPIWVUCJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H41BrN2O6SSi/c1-6-39-31(36)27-29(32)41-26(33-27)21-34(18-10-13-23-11-8-7-9-12-23)30(35)28(24-14-16-25(37-2)17-15-24)40-22-38-19-20-42(3,4)5/h7-9,11-12,14-17,28H,6,10,13,18-22H2,1-5H3/t28-/m1/s1.
What are the key properties of ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 677.73 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[[[(2R)-2-(4-methoxyphenyl)-2-(2-trimethylsilylethoxymethoxy)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).