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

C30H39N3O6S — CID 21043111

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

oxolan-3-ylmethyl 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 21043111) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is oxolan-3-ylmethyl 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: oxolan-3-ylmethyl 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: 21043111
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: oxolan-3-ylmethyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)OCC2CCOC2)CSC1(C)C
• InChI: InChI=1S/C30H39N3O6S/c1-20-9-7-8-12-23(20)16-31-27(35)26-30(2,3)40-19-33(26)28(36)25(34)24(15-21-10-5-4-6-11-21)32-29(37)39-18-22-13-14-38-17-22/h4-12,22,24-26,34H,13-19H2,1-3H3,(H,31,35)(H,32,37)
• InChIKey: SJAICAXMPCRUJE-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 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 oxolan-3-ylmethyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 21043111) is oxolan-3-ylmethyl 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 oxolan-3-ylmethyl 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 oxolan-3-ylmethyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)OCC2CCOC2)CSC1(C)C.

What is the InChIKey of oxolan-3-ylmethyl 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 SJAICAXMPCRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-20-9-7-8-12-23(20)16-31-27(35)26-30(2,3)40-19-33(26)28(36)25(34)24(15-21-10-5-4-6-11-21)32-29(37)39-18-22-13-14-38-17-22/h4-12,22,24-26,34H,13-19H2,1-3H3,(H,31,35)(H,32,37).

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

oxolan-3-ylmethyl 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 569.72 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-ylmethyl 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 21043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).