[3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C34H39N3O6S — CID 70335325

About [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 70335325) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• PubChem CID: 70335325
• Molecular Formula: C34H39N3O6S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.26
• IUPAC Name: [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c1C
• InChI: InChI=1S/C34H39N3O6S/c1-21-12-9-10-15-25(21)19-35-32(41)30-34(4,5)44-20-37(30)33(42)29(39)27(18-24-13-7-6-8-14-24)36-31(40)26-16-11-17-28(22(26)2)43-23(3)38/h6-17,27,29-30,39H,18-20H2,1-5H3,(H,35,41)(H,36,40)
• InChIKey: HDJDAWJORSMZQU-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 70335325) is [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c1C.

What is the InChIKey of [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The InChIKey is HDJDAWJORSMZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-21-12-9-10-15-25(21)19-35-32(41)30-34(4,5)44-20-37(30)33(42)29(39)27(18-24-13-7-6-8-14-24)36-31(40)26-16-11-17-28(22(26)2)43-23(3)38/h6-17,27,29-30,39H,18-20H2,1-5H3,(H,35,41)(H,36,40).

What are the key properties of [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

[3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 617.77 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 70335325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).