(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H33F3N4O4 — CID 166156664

About (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156664) has the molecular formula C21H33F3N4O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166156664
• Molecular Formula: C21H33F3N4O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.25
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(N)=O
• InChI: InChI=1S/C21H33F3N4O4/c1-9(2)12(15(25)29)26-16(30)13-11-10(20(11,6)7)8-28(13)17(31)14(19(3,4)5)27-18(32)21(22,23)24/h9-14H,8H2,1-7H3,(H2,25,29)(H,26,30)(H,27,32)/t10-,11-,12-,13-,14+/m0/s1
• InChIKey: AYFLEAYFZZZSBO-HTVCTNPSSA-N
• XLogP: 1.19
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156664) is (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AYFLEAYFZZZSBO-HTVCTNPSSA-N. The full InChI is InChI=1S/C21H33F3N4O4/c1-9(2)12(15(25)29)26-16(30)13-11-10(20(11,6)7)8-28(13)17(31)14(19(3,4)5)27-18(32)21(22,23)24/h9-14H,8H2,1-7H3,(H2,25,29)(H,26,30)(H,27,32)/t10-,11-,12-,13-,14+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).