(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

C24H32F3N5O4 — CID 167338887

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (PubChem CID 167338887) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• PubChem CID: 167338887
• Molecular Formula: C24H32F3N5O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.24
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C21CC1
• InChI: InChI=1S/C24H32F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14)6-7-23)16(32)19(34)30-13(10-28)9-12-5-4-8-29-18(12)33/h12-17H,4-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
• InChIKey: UEFSTWXUIUATJP-KBCNZALWSA-N
• XLogP: 1.24
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• 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 (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (CID 167338887) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C21CC1.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The InChIKey is UEFSTWXUIUATJP-KBCNZALWSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14)6-7-23)16(32)19(34)30-13(10-28)9-12-5-4-8-29-18(12)33/h12-17H,4-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 1.24, 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-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 167338887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).