prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C28H30F3N3O5S — CID 58682408

About prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 58682408) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58682408
• Molecular Formula: C28H30F3N3O5S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.19
• IUPAC Name: prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: C#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O5S/c1-4-14-39-26(38)33-21(15-18-10-6-5-7-11-18)22(35)25(37)34-17-40-27(2,3)23(34)24(36)32-16-19-12-8-9-13-20(19)28(29,30)31/h1,5-13,21-23,35H,14-17H2,2-3H3,(H,32,36)(H,33,38)/t21-,22-,23?/m0/s1
• InChIKey: IZXWCHDZEFVULY-OJSMNCEXSA-N
• XLogP: 3.33
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 58682408) is prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is C#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C(F)(F)F.

What is the InChIKey of prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is IZXWCHDZEFVULY-OJSMNCEXSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-4-14-39-26(38)33-21(15-18-10-6-5-7-11-18)22(35)25(37)34-17-40-27(2,3)23(34)24(36)32-16-19-12-8-9-13-20(19)28(29,30)31/h1,5-13,21-23,35H,14-17H2,2-3H3,(H,32,36)(H,33,38)/t21-,22-,23?/m0/s1.

What are the key properties of prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 577.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58682408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).