4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C30H41N3O5S2 — CID 21042824

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

4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 21042824) has the molecular formula C30H41N3O5S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 21042824
• Molecular Formula: C30H41N3O5S2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.25
• IUPAC Name: 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CSCCCCOC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C30H41N3O5S2/c1-21-12-8-9-15-23(21)19-31-27(35)26-30(2,3)40-20-33(26)28(36)25(34)24(18-22-13-6-5-7-14-22)32-29(37)38-16-10-11-17-39-4/h5-9,12-15,24-26,34H,10-11,16-20H2,1-4H3,(H,31,35)(H,32,37)
• InChIKey: SKQSNOGVNDOQMM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 21042824) is 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is CSCCCCOC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C.

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

The InChIKey is SKQSNOGVNDOQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5S2/c1-21-12-8-9-15-23(21)19-31-27(35)26-30(2,3)40-20-33(26)28(36)25(34)24(18-22-13-6-5-7-14-22)32-29(37)38-16-10-11-17-39-4/h5-9,12-15,24-26,34H,10-11,16-20H2,1-4H3,(H,31,35)(H,32,37).

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

4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.81 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfanylbutyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21042824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).