(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H44F3N5O5 — CID 167481348

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481348) has the molecular formula C30H44F3N5O5 and a molecular weight of 611.71 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167481348
• Molecular Formula: C30H44F3N5O5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.33
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)C1(C(F)(F)F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
• InChI: InChI=1S/C30H44F3N5O5/c1-15(43-26(2,3)4)20(36-25(42)29(9-10-29)30(31,32)33)24(41)38-14-18-19(28(18,7)8)21(38)23(40)35-17(13-34)11-16-12-27(5,6)37-22(16)39/h15-21H,9-12,14H2,1-8H3,(H,35,40)(H,36,42)(H,37,39)/t15-,16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: ROXALFJAJMLMSC-OGNRNXDYSA-N
• XLogP: 2.81
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481348) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC(C)(C)C)[C@H](NC(=O)C1(C(F)(F)F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ROXALFJAJMLMSC-OGNRNXDYSA-N. The full InChI is InChI=1S/C30H44F3N5O5/c1-15(43-26(2,3)4)20(36-25(42)29(9-10-29)30(31,32)33)24(41)38-14-18-19(28(18,7)8)21(38)23(40)35-17(13-34)11-16-12-27(5,6)37-22(16)39/h15-21H,9-12,14H2,1-8H3,(H,35,40)(H,36,42)(H,37,39)/t15-,16-,17+,18+,19+,20+,21+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 611.71 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).