2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium

C28H31F9N5O4+ — CID 170037009

IUPAC2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium
SMILESCC(C)(C)C(C#[N+]C(=O)/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C28H30F9N5O4/c1-24(2,3)14(10-40-21(44)17(29)19(30)26(31,27(32,33)34)28(35,36)37)23(46)42-11-15-16(25(15,4)5)18(42)22(45)41-13(9-38)8-12-6-7-39-20(12)43/h12-16,18H,6-8,11H2,1-5H3,(H-,39,41,43,45)/p+1/b19-17+/t12-,13-,14?,15-,16-,18-/m0/s1
InChIKeyXKIYJUIWLWGAED-NRLXJERHSA-O
MW672.57 g/mol
LogP4.51
Rot. Bonds7

About 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium

2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium (PubChem CID 170037009) has the molecular formula C28H31F9N5O4+ and a molecular weight of 672.57 g/mol. Its IUPAC name is 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium.

Molecular Properties

Compound Name2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium
PubChem CID170037009
Molecular FormulaC28H31F9N5O4+
Molecular Weight672.57 g/mol
Exact Mass672.22
IUPAC Name2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium
SMILESCC(C)(C)C(C#[N+]C(=O)/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C28H30F9N5O4/c1-24(2,3)14(10-40-21(44)17(29)19(30)26(31,27(32,33)34)28(35,36)37)23(46)42-11-15-16(25(15,4)5)18(42)22(45)41-13(9-38)8-12-6-7-39-20(12)43/h12-16,18H,6-8,11H2,1-5H3,(H-,39,41,43,45)/p+1/b19-17+/t12-,13-,14?,15-,16-,18-/m0/s1
InChIKeyXKIYJUIWLWGAED-NRLXJERHSA-O
XLogP4.51
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium?
The IUPAC name of 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium (CID 170037009) is 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium.
What is the SMILES notation for 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium?
The canonical SMILES for 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium is CC(C)(C)C(C#[N+]C(=O)/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium?
The InChIKey is XKIYJUIWLWGAED-NRLXJERHSA-O. The full InChI is InChI=1S/C28H30F9N5O4/c1-24(2,3)14(10-40-21(44)17(29)19(30)26(31,27(32,33)34)28(35,36)37)23(46)42-11-15-16(25(15,4)5)18(42)22(45)41-13(9-38)8-12-6-7-39-20(12)43/h12-16,18H,6-8,11H2,1-5H3,(H-,39,41,43,45)/p+1/b19-17+/t12-,13-,14?,15-,16-,18-/m0/s1.
What are the key properties of 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium?
2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium has a molecular weight of 672.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoyl]-3,3-dimethylbutanenitrilium is sourced from PubChem (CID 170037009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).