(1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H32F3N5O4 — CID 176584765

About (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 176584765) has the molecular formula C23H32F3N5O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 176584765
• Molecular Formula: C23H32F3N5O4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.31
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: [2H]C([2H])([2H])C(C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@]([2H])(C#N)C[C@]1([2H])CCNC1=O)C2(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16?/m0/s1/i1D3,2D3,3D3,11D,12D
• InChIKey: LIENCHBZNNMNKG-RWKFVGJZSA-N
• XLogP: 1.10
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 176584765) is (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is [2H]C([2H])([2H])C(C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@]([2H])(C#N)C[C@]1([2H])CCNC1=O)C2(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LIENCHBZNNMNKG-RWKFVGJZSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16?/m0/s1/i1D3,2D3,3D3,11D,12D.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-1-deuterio-2-[(3S)-3-deuterio-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[4,4,4-trideuterio-3,3-bis(trideuteriomethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 176584765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).