(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane

C18H29F3N4O4 — CID 166156988

IUPAC(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane
SMILESC.CC(C)C(NC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C)C(N)=O
InChIInChI=1S/C17H25F3N4O4.CH4/c1-7(2)11(13(21)26)23-14(27)12-10-8(16(10,3)4)6-24(12)9(25)5-22-15(28)17(18,19)20;/h7-8,10-12H,5-6H2,1-4H3,(H2,21,26)(H,22,28)(H,23,27);1H4/t8?,10?,11?,12-;/m0./s1
InChIKeyHLXJOMYQZVYIKZ-QSKVXKIDSA-N
MW422.45 g/mol
LogP0.41
Rot. Bonds6

About (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane

(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane (PubChem CID 166156988) has the molecular formula C18H29F3N4O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane.

Molecular Properties

Compound Name(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane
PubChem CID166156988
Molecular FormulaC18H29F3N4O4
Molecular Weight422.45 g/mol
Exact Mass422.21
IUPAC Name(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane
SMILESC.CC(C)C(NC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C)C(N)=O
InChIInChI=1S/C17H25F3N4O4.CH4/c1-7(2)11(13(21)26)23-14(27)12-10-8(16(10,3)4)6-24(12)9(25)5-22-15(28)17(18,19)20;/h7-8,10-12H,5-6H2,1-4H3,(H2,21,26)(H,22,28)(H,23,27);1H4/t8?,10?,11?,12-;/m0./s1
InChIKeyHLXJOMYQZVYIKZ-QSKVXKIDSA-N
XLogP0.41
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane?
The IUPAC name of (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane (CID 166156988) is (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane.
What is the SMILES notation for (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane?
The canonical SMILES for (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane is C.CC(C)C(NC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane?
The InChIKey is HLXJOMYQZVYIKZ-QSKVXKIDSA-N. The full InChI is InChI=1S/C17H25F3N4O4.CH4/c1-7(2)11(13(21)26)23-14(27)12-10-8(16(10,3)4)6-24(12)9(25)5-22-15(28)17(18,19)20;/h7-8,10-12H,5-6H2,1-4H3,(H2,21,26)(H,22,28)(H,23,27);1H4/t8?,10?,11?,12-;/m0./s1.
What are the key properties of (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane?
(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane has a molecular weight of 422.45 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane is sourced from PubChem (CID 166156988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).