3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C33H48N4O4S — CID 21042500

About 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 21042500) has the molecular formula C33H48N4O4S and a molecular weight of 596.84 g/mol. Its IUPAC name is 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 21042500
• Molecular Formula: C33H48N4O4S
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.34
• IUPAC Name: 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)NC(C)(C)CC(C)(C)C)CSC1(C)C
• InChI: InChI=1S/C33H48N4O4S/c1-22-14-12-13-17-24(22)19-34-28(39)27-33(7,8)42-21-37(27)29(40)26(38)25(18-23-15-10-9-11-16-23)35-30(41)36-32(5,6)20-31(2,3)4/h9-17,25-27,38H,18-21H2,1-8H3,(H,34,39)(H2,35,36,41)
• InChIKey: JYBUQSCPFXTOER-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 21042500) is 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)NC(C)(C)CC(C)(C)C)CSC1(C)C.

What is the InChIKey of 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is JYBUQSCPFXTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O4S/c1-22-14-12-13-17-24(22)19-34-28(39)27-33(7,8)42-21-37(27)29(40)26(38)25(18-23-15-10-9-11-16-23)35-30(41)36-32(5,6)20-31(2,3)4/h9-17,25-27,38H,18-21H2,1-8H3,(H,34,39)(H2,35,36,41).

What are the key properties of 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 596.84 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-4-phenyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).