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

C20H33F3N4O3 — CID 166157228

IUPAC(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](N)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
InChIInChI=1S/C20H33F3N4O3/c1-9(2)14(24)26-15(28)12-11-10(19(11,6)7)8-27(12)16(29)13(18(3,4)5)25-17(30)20(21,22)23/h9-14H,8,24H2,1-7H3,(H,25,30)(H,26,28)/t10-,11-,12-,13+,14-/m0/s1
InChIKeyOKWUYIJMPUVVPZ-YHQUGGNUSA-N
MW434.50 g/mol
LogP1.62
Rot. Bonds5

About (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-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 166157228) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157228
Molecular FormulaC20H33F3N4O3
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC Name(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](N)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
InChIInChI=1S/C20H33F3N4O3/c1-9(2)14(24)26-15(28)12-11-10(19(11,6)7)8-27(12)16(29)13(18(3,4)5)25-17(30)20(21,22)23/h9-14H,8,24H2,1-7H3,(H,25,30)(H,26,28)/t10-,11-,12-,13+,14-/m0/s1
InChIKeyOKWUYIJMPUVVPZ-YHQUGGNUSA-N
XLogP1.62
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157228) is (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-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](N)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.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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 OKWUYIJMPUVVPZ-YHQUGGNUSA-N. The full InChI is InChI=1S/C20H33F3N4O3/c1-9(2)14(24)26-15(28)12-11-10(19(11,6)7)8-27(12)16(29)13(18(3,4)5)25-17(30)20(21,22)23/h9-14H,8,24H2,1-7H3,(H,25,30)(H,26,28)/t10-,11-,12-,13+,14-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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-[(1S)-1-amino-2-methylpropyl]-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 434.50 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-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 166157228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).