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

C27H35F6N7O6 — CID 165393843

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

(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165393843) has the molecular formula C27H35F6N7O6 and a molecular weight of 667.61 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 165393843
• Molecular Formula: C27H35F6N7O6
• Molecular Weight: 667.61 g/mol
• Exact Mass: 667.26
• IUPAC Name: (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1nc(C(F)(F)F)nn1C)C2(C)C
• InChI: InChI=1S/C27H35F6N7O6/c1-11(2)17(36-23(45)27(31,32)33)21(44)40-9-13-16(25(13,3)4)18(40)20(43)35-14(8-12-6-7-34-19(12)42)15(41)10-46-24-37-22(26(28,29)30)38-39(24)5/h11-14,16-18H,6-10H2,1-5H3,(H,34,42)(H,35,43)(H,36,45)/t12-,13-,14-,16-,17-,18-/m0/s1
• InChIKey: TVJOQLRLKQXULG-URZJPPTPSA-N
• XLogP: 0.98
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.61
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165393843) is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1nc(C(F)(F)F)nn1C)C2(C)C.

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

The InChIKey is TVJOQLRLKQXULG-URZJPPTPSA-N. The full InChI is InChI=1S/C27H35F6N7O6/c1-11(2)17(36-23(45)27(31,32)33)21(44)40-9-13-16(25(13,3)4)18(40)20(43)35-14(8-12-6-7-34-19(12)42)15(41)10-46-24-37-22(26(28,29)30)38-39(24)5/h11-14,16-18H,6-10H2,1-5H3,(H,34,42)(H,35,43)(H,36,45)/t12-,13-,14-,16-,17-,18-/m0/s1.

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

(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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 667.61 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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 165393843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).