4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

C35H39N5O5S — CID 99653591

About 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 99653591) has the molecular formula C35H39N5O5S and a molecular weight of 641.79 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 99653591
• Molecular Formula: C35H39N5O5S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.27
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@@H](C(=O)NCCc2ccccc2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C35H39N5O5S/c1-2-45-28-19-15-26(16-20-28)40(35(44)32-29(36)30(39-46-32)33(42)38-25-11-7-4-8-12-25)31(24-13-17-27(41)18-14-24)34(43)37-22-21-23-9-5-3-6-10-23/h3,5-6,9-10,13-20,25,31,41H,2,4,7-8,11-12,21-22,36H2,1H3,(H,37,43)(H,38,42)/t31-/m1/s1
• InChIKey: VPDVUZGNSPTDJR-WJOKGBTCSA-N
• XLogP: 5.64
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 99653591) is 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@@H](C(=O)NCCc2ccccc2)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is VPDVUZGNSPTDJR-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H39N5O5S/c1-2-45-28-19-15-26(16-20-28)40(35(44)32-29(36)30(39-46-32)33(42)38-25-11-7-4-8-12-25)31(24-13-17-27(41)18-14-24)34(43)37-22-21-23-9-5-3-6-10-23/h3,5-6,9-10,13-20,25,31,41H,2,4,7-8,11-12,21-22,36H2,1H3,(H,37,43)(H,38,42)/t31-/m1/s1.

What are the key properties of 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 641.79 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 99653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).