(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H39F3N4O6 — CID 58605838

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58605838) has the molecular formula C25H39F3N4O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58605838
• Molecular Formula: C25H39F3N4O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.28
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C25H39F3N4O6/c1-9-10-13(16(33)18(29)34)30-19(35)15-14-12(23(14,5)6)11-32(15)20(36)17(22(2,3)4)31-21(37)38-24(7,8)25(26,27)28/h12-15,17H,9-11H2,1-8H3,(H2,29,34)(H,30,35)(H,31,37)/t12-,13+,14-,15-,17+/m0/s1
• InChIKey: XDEXMRIUEWKUEP-CEEVZKBLSA-N
• XLogP: 2.29
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58605838) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XDEXMRIUEWKUEP-CEEVZKBLSA-N. The full InChI is InChI=1S/C25H39F3N4O6/c1-9-10-13(16(33)18(29)34)30-19(35)15-14-12(23(14,5)6)11-32(15)20(36)17(22(2,3)4)31-21(37)38-24(7,8)25(26,27)28/h12-15,17H,9-11H2,1-8H3,(H2,29,34)(H,30,35)(H,31,37)/t12-,13+,14-,15-,17+/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.60 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(3R)-1-amino-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).