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

C17H23F3N4O4 — CID 167521940

IUPAC(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C17H23F3N4O4/c1-8(28-4)11(23-15(27)17(18,19)20)14(26)24-7-9-10(16(9,2)3)12(24)13(25)22-6-5-21/h8-12H,6-7H2,1-4H3,(H,22,25)(H,23,27)/t8-,9+,10+,11+,12+/m1/s1
InChIKeyVNTNNHVSRMQZDT-DGORSVRFSA-N
MW404.39 g/mol
LogP0.19
Rot. Bonds6

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

(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521940) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-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-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521940
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C17H23F3N4O4/c1-8(28-4)11(23-15(27)17(18,19)20)14(26)24-7-9-10(16(9,2)3)12(24)13(25)22-6-5-21/h8-12H,6-7H2,1-4H3,(H,22,25)(H,23,27)/t8-,9+,10+,11+,12+/m1/s1
InChIKeyVNTNNHVSRMQZDT-DGORSVRFSA-N
XLogP0.19
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide
CID 171344480
tert-butyl (1R,2S,5S)-2-[[(2S)-4,4-difluoro-1-methoxy-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59833204
(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 70336993
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283306
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701747
(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 166156828
methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]propanoate
CID 166156944
(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
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]propanoate
CID 166157277
(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157313
(1R,2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167203582
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167338922

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-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-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521940) is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-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-(cyanomethyl)-3-[(2S,3R)-3-methoxy-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-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VNTNNHVSRMQZDT-DGORSVRFSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-8(28-4)11(23-15(27)17(18,19)20)14(26)24-7-9-10(16(9,2)3)12(24)13(25)22-6-5-21/h8-12H,6-7H2,1-4H3,(H,22,25)(H,23,27)/t8-,9+,10+,11+,12+/m1/s1.
What are the key properties of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(cyanomethyl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).