(1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H37F3N4O4 — CID 167482167

About (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167482167) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167482167
• Molecular Formula: C26H37F3N4O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.28
• IUPAC Name: (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)[C@@H](CC(C)C)C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)C(F)(F)F)C1CCC1)C2(C)C
• InChI: InChI=1S/C26H37F3N4O4/c1-13(2)9-16(14(3)34)10-17(11-30)31-22(35)21-19-18(25(19,4)5)12-33(21)23(36)20(15-7-6-8-15)32-24(37)26(27,28)29/h13,15-21H,6-10,12H2,1-5H3,(H,31,35)(H,32,37)/t16-,17-,18-,19-,20?,21-/m0/s1
• InChIKey: OZRLVUZYJGTHFX-CDJMVVTRSA-N
• XLogP: 2.97
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167482167) is (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)[C@@H](CC(C)C)C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)C(F)(F)F)C1CCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OZRLVUZYJGTHFX-CDJMVVTRSA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-13(2)9-16(14(3)34)10-17(11-30)31-22(35)21-19-18(25(19,4)5)12-33(21)23(36)20(15-7-6-8-15)32-24(37)26(27,28)29/h13,15-21H,6-10,12H2,1-5H3,(H,31,35)(H,32,37)/t16-,17-,18-,19-,20?,21-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167482167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).