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

C24H34F3N5O4 — CID 166891547

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

N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166891547) has the molecular formula C24H34F3N5O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 166891547
• Molecular Formula: C24H34F3N5O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(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/C24H34F3N5O4/c1-22(2,3)18(31-21(36)24(25,26)27)20(35)32-11-14-17(23(14,4)5)15(32)9-16(33)30-13(10-28)8-12-6-7-29-19(12)34/h12-15,17-18H,6-9,11H2,1-5H3,(H,29,34)(H,30,33)(H,31,36)/t12-,13+,14-,15+,17-,18+/m0/s1
• InChIKey: ZMCOVMXGWBZQNF-FCEQMAOESA-N
• XLogP: 1.49
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	1.49
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-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 166891547) is N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(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-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is ZMCOVMXGWBZQNF-FCEQMAOESA-N. The full InChI is InChI=1S/C24H34F3N5O4/c1-22(2,3)18(31-21(36)24(25,26)27)20(35)32-11-14-17(23(14,4)5)15(32)9-16(33)30-13(10-28)8-12-6-7-29-19(12)34/h12-15,17-18H,6-9,11H2,1-5H3,(H,29,34)(H,30,33)(H,31,36)/t12-,13+,14-,15+,17-,18+/m0/s1.

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

N-[(2S)-1-[(1R,2R,5S)-2-[2-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 513.56 g/mol, XLogP of 1.49, 7 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-[[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166891547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).