(E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide

C34H38N4O5S — CID 58682202

About (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide

(E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide (PubChem CID 58682202) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide
• PubChem CID: 58682202
• Molecular Formula: C34H38N4O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.26
• IUPAC Name: (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(=O)Nc2ccccc2)CSC1(C)C
• InChI: InChI=1S/C34H38N4O5S/c1-23-12-10-11-15-25(23)21-35-32(42)31-34(2,3)44-22-38(31)33(43)30(41)27(20-24-13-6-4-7-14-24)37-29(40)19-18-28(39)36-26-16-8-5-9-17-26/h4-19,27,30-31,41H,20-22H2,1-3H3,(H,35,42)(H,36,39)(H,37,40)/b19-18+/t27-,30-,31+/m0/s1
• InChIKey: ZQUPYMQBNUHEGY-XQZYWETPSA-N
• XLogP: 3.57
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide?

The IUPAC name of (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide (CID 58682202) is (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide.

What is the SMILES notation for (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide?

The canonical SMILES for (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(=O)Nc2ccccc2)CSC1(C)C.

What is the InChIKey of (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide?

The InChIKey is ZQUPYMQBNUHEGY-XQZYWETPSA-N. The full InChI is InChI=1S/C34H38N4O5S/c1-23-12-10-11-15-25(23)21-35-32(42)31-34(2,3)44-22-38(31)33(43)30(41)27(20-24-13-6-4-7-14-24)37-29(40)19-18-28(39)36-26-16-8-5-9-17-26/h4-19,27,30-31,41H,20-22H2,1-3H3,(H,35,42)(H,36,39)(H,37,40)/b19-18+/t27-,30-,31+/m0/s1.

What are the key properties of (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide?

(E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide has a molecular weight of 614.77 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N-phenylbut-2-enediamide is sourced from PubChem (CID 58682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).