(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H35F5N4O8S — CID 165393959

About (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165393959) has the molecular formula C29H35F5N4O8S and a molecular weight of 694.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 165393959
• Molecular Formula: C29H35F5N4O8S
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.21
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C
• InChI: InChI=1S/C29H35F5N4O8S/c1-27(2,3)23(37-47(44,45)29(32,33)34)26(43)38-11-15-21(28(15,4)5)22(38)25(42)35-17(8-13-9-20(40)36-24(13)41)18(39)12-46-19-7-6-14(30)10-16(19)31/h6-7,10,13,15,17,21-23,37H,8-9,11-12H2,1-5H3,(H,35,42)(H,36,40,41)/t13-,15+,17+,21+,22+,23-/m1/s1
• InChIKey: UYRXNOGILHSQNH-YXVHHECJSA-N
• XLogP: 1.79
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165393959) is (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UYRXNOGILHSQNH-YXVHHECJSA-N. The full InChI is InChI=1S/C29H35F5N4O8S/c1-27(2,3)23(37-47(44,45)29(32,33)34)26(43)38-11-15-21(28(15,4)5)22(38)25(42)35-17(8-13-9-20(40)36-24(13)41)18(39)12-46-19-7-6-14(30)10-16(19)31/h6-7,10,13,15,17,21-23,37H,8-9,11-12H2,1-5H3,(H,35,42)(H,36,40,41)/t13-,15+,17+,21+,22+,23-/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 694.68 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 165393959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).