methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C27H32F3N5O6 — CID 142066546

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 142066546) has the molecular formula C27H32F3N5O6 and a molecular weight of 579.58 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 142066546
• Molecular Formula: C27H32F3N5O6
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.23
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C=C(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C27H32F3N5O6/c1-14(2)20(22(36)23-31-19(41-34-23)13-16-8-6-9-17(12-16)27(28,29)30)32-24(37)18-10-7-11-35(18)25(38)21(15(3)4)33-26(39)40-5/h6,8-9,12,15,18,20-21H,1,7,10-11,13H2,2-5H3,(H,32,37)(H,33,39)/t18-,20-,21-/m0/s1
• InChIKey: XRHIIPDCOIZSIR-JBACZVJFSA-N
• XLogP: 3.29
• TPSA: 143.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 142066546) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=C(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is XRHIIPDCOIZSIR-JBACZVJFSA-N. The full InChI is InChI=1S/C27H32F3N5O6/c1-14(2)20(22(36)23-31-19(41-34-23)13-16-8-6-9-17(12-16)27(28,29)30)32-24(37)18-10-7-11-35(18)25(38)21(15(3)4)33-26(39)40-5/h6,8-9,12,15,18,20-21H,1,7,10-11,13H2,2-5H3,(H,32,37)(H,33,39)/t18-,20-,21-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 579.58 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]but-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142066546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).