(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H38F6N6O7S — CID 165393869

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165393869) has the molecular formula C28H38F6N6O7S and a molecular weight of 716.70 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 165393869
• Molecular Formula: C28H38F6N6O7S
• Molecular Weight: 716.70 g/mol
• Exact Mass: 716.24
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1OCC(=O)[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C28H38F6N6O7S/c1-25(2,3)21(38-48(45,46)28(32,33)34)24(44)40-11-14-19(26(14,4)5)20(40)23(43)36-15(9-13-7-8-35-22(13)42)16(41)12-47-18-10-17(27(29,30)31)37-39(18)6/h10,13-15,19-21,38H,7-9,11-12H2,1-6H3,(H,35,42)(H,36,43)/t13-,14-,15+,19-,20-,21+/m0/s1
• InChIKey: WGKLYQHYRRMZFX-VOMBLQAOSA-N
• XLogP: 1.73
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.70
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165393869) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1nc(C(F)(F)F)cc1OCC(=O)[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WGKLYQHYRRMZFX-VOMBLQAOSA-N. The full InChI is InChI=1S/C28H38F6N6O7S/c1-25(2,3)21(38-48(45,46)28(32,33)34)24(44)40-11-14-19(26(14,4)5)20(40)23(43)36-15(9-13-7-8-35-22(13)42)16(41)12-47-18-10-17(27(29,30)31)37-39(18)6/h10,13-15,19-21,38H,7-9,11-12H2,1-6H3,(H,35,42)(H,36,43)/t13-,14-,15+,19-,20-,21+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 716.70 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-N-[(2R)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 165393869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).