N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H32F3N5O4 — CID 164701789

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 164701789) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 164701789
• Molecular Formula: C24H32F3N5O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](CC3CCC3)NC(=O)C(F)(F)F)C(C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C21
• InChI: InChI=1S/C24H32F3N5O4/c1-23(2)15-11-32(21(35)16(8-12-4-3-5-12)31-22(36)24(25,26)27)18(17(15)23)20(34)30-14(10-28)9-13-6-7-29-19(13)33/h12-18H,3-9,11H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t13-,14-,15?,16+,17?,18?/m0/s1
• InChIKey: ULEIWGQRBVSCTG-NRZUWWLMSA-N
• XLogP: 1.24
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 164701789) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@@H](CC3CCC3)NC(=O)C(F)(F)F)C(C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C21.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ULEIWGQRBVSCTG-NRZUWWLMSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-23(2)15-11-32(21(35)16(8-12-4-3-5-12)31-22(36)24(25,26)27)18(17(15)23)20(34)30-14(10-28)9-13-6-7-29-19(13)33/h12-18H,3-9,11H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t13-,14-,15?,16+,17?,18?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 164701789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).