N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C23H32F3N5O4 — CID 166891596

About N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166891596) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 166891596
• Molecular Formula: C23H32F3N5O4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.24
• IUPAC Name: N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1CC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
• InChI: InChI=1S/C23H32F3N5O4/c1-11(2)18(30-21(35)23(24,25)26)20(34)31-10-14-17(22(14,3)4)15(31)8-16(32)29-13(9-27)7-12-5-6-28-19(12)33/h11-15,17-18H,5-8,10H2,1-4H3,(H,28,33)(H,29,32)(H,30,35)/t12-,13-,14-,15+,17-,18-/m0/s1
• InChIKey: AEPFLYNAVIAEAK-GQBYMUMSSA-N
• XLogP: 1.10
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 166891596) is N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1CC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is AEPFLYNAVIAEAK-GQBYMUMSSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-11(2)18(30-21(35)23(24,25)26)20(34)31-10-14-17(22(14,3)4)15(31)8-16(32)29-13(9-27)7-12-5-6-28-19(12)33/h11-15,17-18H,5-8,10H2,1-4H3,(H,28,33)(H,29,32)(H,30,35)/t12-,13-,14-,15+,17-,18-/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 499.53 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166891596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).