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

C19H25F3N4O3 — CID 170037667

IUPAC(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(CC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C
InChIInChI=1S/C19H25F3N4O3/c1-6-9(2)13(25-17(29)19(20,21)22)16(28)26-8-11-12(18(11,4)5)14(26)15(27)24-10(3)7-23/h10-14H,2,6,8H2,1,3-5H3,(H,24,27)(H,25,29)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyZLQFJGRUUUVQEQ-PEDHHIEDSA-N
MW414.43 g/mol
LogP1.51
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170037667) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170037667
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(CC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C
InChIInChI=1S/C19H25F3N4O3/c1-6-9(2)13(25-17(29)19(20,21)22)16(28)26-8-11-12(18(11,4)5)14(26)15(27)24-10(3)7-23/h10-14H,2,6,8H2,1,3-5H3,(H,24,27)(H,25,29)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyZLQFJGRUUUVQEQ-PEDHHIEDSA-N
XLogP1.51
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166625067
Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89050421
(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89244316
(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-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 166156664
(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
(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
(1R,2S,5S)-N-[(1S)-1-cyano-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 166157017
(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157125
(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,5S)-N-[(1S)-1-cyano-2-[(3S)-pyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167065160

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170037667) is (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(CC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZLQFJGRUUUVQEQ-PEDHHIEDSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-6-9(2)13(25-17(29)19(20,21)22)16(28)26-8-11-12(18(11,4)5)14(26)15(27)24-10(3)7-23/h10-14H,2,6,8H2,1,3-5H3,(H,24,27)(H,25,29)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[(2S)-3-methylidene-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).