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

C20H29F3N4O4 — CID 167523104

IUPAC(1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC(C)(C)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/C20H29F3N4O4/c1-10(31-18(2,3)4)13(26-17(30)20(21,22)23)16(29)27-9-11-12(19(11,5)6)14(27)15(28)25-8-7-24/h10-14H,8-9H2,1-6H3,(H,25,28)(H,26,30)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyQFUCGKUOQBXVGS-QMVSFRDZSA-N
MW446.47 g/mol
LogP1.36
Rot. Bonds6

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

(1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523104) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167523104
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name(1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC(C)(C)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/C20H29F3N4O4/c1-10(31-18(2,3)4)13(26-17(30)20(21,22)23)16(29)27-9-11-12(19(11,5)6)14(27)15(28)25-8-7-24/h10-14H,8-9H2,1-6H3,(H,25,28)(H,26,30)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyQFUCGKUOQBXVGS-QMVSFRDZSA-N
XLogP1.36
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.36
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)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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
(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
1-[(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 167338935
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480951
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481062
(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481064
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481094
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481149

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523104) is (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC(C)(C)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)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QFUCGKUOQBXVGS-QMVSFRDZSA-N. The full InChI is InChI=1S/C20H29F3N4O4/c1-10(31-18(2,3)4)13(26-17(30)20(21,22)23)16(29)27-9-11-12(19(11,5)6)14(27)15(28)25-8-7-24/h10-14H,8-9H2,1-6H3,(H,25,28)(H,26,30)/t10-,11+,12+,13+,14+/m1/s1.
What are the key properties of (1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(cyanomethyl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 1.36, 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)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).