(1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H38F3N5O5 — CID 44560940

About (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 44560940) has the molecular formula C24H38F3N5O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 44560940
• Molecular Formula: C24H38F3N5O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.28
• IUPAC Name: (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C24H38F3N5O5/c1-21(2,3)16(30-20(37)31-22(4,5)6)19(36)32-10-11-13(23(11,7)8)14(32)18(35)29-12(9-24(25,26)27)15(33)17(28)34/h11-14,16H,9-10H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t11-,12?,13-,14-,16+/m0/s1
• InChIKey: KGZIMQZNIAOLOL-CAWYOGTCSA-N
• XLogP: 1.47
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 44560940) is (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KGZIMQZNIAOLOL-CAWYOGTCSA-N. The full InChI is InChI=1S/C24H38F3N5O5/c1-21(2,3)16(30-20(37)31-22(4,5)6)19(36)32-10-11-13(23(11,7)8)14(32)18(35)29-12(9-24(25,26)27)15(33)17(28)34/h11-14,16H,9-10H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t11-,12?,13-,14-,16+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 44560940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).