(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H33FN4O3 — CID 170037397

IUPAC(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(F)CCC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C)C(C)(C)C
InChIInChI=1S/C22H33FN4O3/c1-12(23)8-9-15(28)26-18(21(3,4)5)20(30)27-11-14-16(22(14,6)7)17(27)19(29)25-13(2)10-24/h13-14,16-18H,1,8-9,11H2,2-7H3,(H,25,29)(H,26,28)/t13-,14?,16-,17-,18+/m0/s1
InChIKeyVGNPGNKWDUKADU-ZZWQRTMASA-N
MW420.53 g/mol
LogP2.29
Rot. Bonds7

About (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170037397) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170037397
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(F)CCC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C)C(C)(C)C
InChIInChI=1S/C22H33FN4O3/c1-12(23)8-9-15(28)26-18(21(3,4)5)20(30)27-11-14-16(22(14,6)7)17(27)19(29)25-13(2)10-24/h13-14,16-18H,1,8-9,11H2,2-7H3,(H,25,29)(H,26,28)/t13-,14?,16-,17-,18+/m0/s1
InChIKeyVGNPGNKWDUKADU-ZZWQRTMASA-N
XLogP2.29
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170285018
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
(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-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521394
(1R,2S,5S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171843242
3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163819669
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170200951
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170200793
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840466
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163739110
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170037397) is (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(F)CCC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@@H](C)C#N)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VGNPGNKWDUKADU-ZZWQRTMASA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-12(23)8-9-15(28)26-18(21(3,4)5)20(30)27-11-14-16(22(14,6)7)17(27)19(29)25-13(2)10-24/h13-14,16-18H,1,8-9,11H2,2-7H3,(H,25,29)(H,26,28)/t13-,14?,16-,17-,18+/m0/s1.
What are the key properties of (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(1S)-1-cyanoethyl]-3-[(2S)-2-(4-fluoropent-4-enoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170037397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).