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

C25H40F3N5O5 — CID 44560835

IUPAC(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C25H40F3N5O5/c1-22(2,3)17(31-21(38)32-23(4,5)6)20(37)33-11-12-14(24(12,7)8)15(33)19(36)30-13(16(34)18(29)35)9-10-25(26,27)28/h12-15,17H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12-,13?,14-,15-,17+/m0/s1
InChIKeyOXTKJCBDGQJPJS-YGPWJVBQSA-N
MW547.62 g/mol
LogP1.86
Rot. Bonds8

About (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 44560835) has the molecular formula C25H40F3N5O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID44560835
Molecular FormulaC25H40F3N5O5
Molecular Weight547.62 g/mol
Exact Mass547.30
IUPAC Name(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C25H40F3N5O5/c1-22(2,3)17(31-21(38)32-23(4,5)6)20(37)33-11-12-14(24(12,7)8)15(33)19(36)30-13(16(34)18(29)35)9-10-25(26,27)28/h12-15,17H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12-,13?,14-,15-,17+/m0/s1
InChIKeyOXTKJCBDGQJPJS-YGPWJVBQSA-N
XLogP1.86
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 44560835) is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OXTKJCBDGQJPJS-YGPWJVBQSA-N. The full InChI is InChI=1S/C25H40F3N5O5/c1-22(2,3)17(31-21(38)32-23(4,5)6)20(37)33-11-12-14(24(12,7)8)15(33)19(36)30-13(16(34)18(29)35)9-10-25(26,27)28/h12-15,17H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12-,13?,14-,15-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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 547.62 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-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 44560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).