4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C35H39N5O4S — CID 98099409

About 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98099409) has the molecular formula C35H39N5O4S and a molecular weight of 625.80 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98099409
• Molecular Formula: C35H39N5O4S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.27
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc([C@@H](C(=O)NCCc2ccccc2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H39N5O4S/c1-23-13-17-27(18-14-23)40(35(43)32-29(36)30(39-45-32)33(41)38-26-11-7-4-8-12-26)31(25-15-19-28(44-2)20-16-25)34(42)37-22-21-24-9-5-3-6-10-24/h3,5-6,9-10,13-20,26,31H,4,7-8,11-12,21-22,36H2,1-2H3,(H,37,42)(H,38,41)/t31-/m0/s1
• InChIKey: BIYVWKOWTJGEII-HKBQPEDESA-N
• XLogP: 5.85
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98099409) is 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NCCc2ccccc2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2ccc(C)cc2)cc1.

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

The InChIKey is BIYVWKOWTJGEII-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39N5O4S/c1-23-13-17-27(18-14-23)40(35(43)32-29(36)30(39-45-32)33(41)38-26-11-7-4-8-12-26)31(25-15-19-28(44-2)20-16-25)34(42)37-22-21-24-9-5-3-6-10-24/h3,5-6,9-10,13-20,26,31H,4,7-8,11-12,21-22,36H2,1-2H3,(H,37,42)(H,38,41)/t31-/m0/s1.

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

4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 625.80 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98099409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).