N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide

C25H32F3N5O5 — CID 166891662

IUPACN-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide
SMILESC=C(C(=O)N[C@H](C#N)C[C@@H]1CC(=O)NC1=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C25H32F3N5O5/c1-11(19(35)30-13(9-29)7-12-8-15(34)31-20(12)36)17-16-14(24(16,5)6)10-33(17)21(37)18(23(2,3)4)32-22(38)25(26,27)28/h12-14,16-18H,1,7-8,10H2,2-6H3,(H,30,35)(H,32,38)(H,31,34,36)/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyLVUFHCDVSZPTLJ-RMWQOVRUSA-N
MW539.56 g/mol
LogP1.18
Rot. Bonds7

About N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide

N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide (PubChem CID 166891662) has the molecular formula C25H32F3N5O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide
PubChem CID166891662
Molecular FormulaC25H32F3N5O5
Molecular Weight539.56 g/mol
Exact Mass539.24
IUPAC NameN-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide
SMILESC=C(C(=O)N[C@H](C#N)C[C@@H]1CC(=O)NC1=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C25H32F3N5O5/c1-11(19(35)30-13(9-29)7-12-8-15(34)31-20(12)36)17-16-14(24(16,5)6)10-33(17)21(37)18(23(2,3)4)32-22(38)25(26,27)28/h12-14,16-18H,1,7-8,10H2,2-6H3,(H,30,35)(H,32,38)(H,31,34,36)/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyLVUFHCDVSZPTLJ-RMWQOVRUSA-N
XLogP1.18
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide (CID 166891662) is N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide is C=C(C(=O)N[C@H](C#N)C[C@@H]1CC(=O)NC1=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide?
The InChIKey is LVUFHCDVSZPTLJ-RMWQOVRUSA-N. The full InChI is InChI=1S/C25H32F3N5O5/c1-11(19(35)30-13(9-29)7-12-8-15(34)31-20(12)36)17-16-14(24(16,5)6)10-33(17)21(37)18(23(2,3)4)32-22(38)25(26,27)28/h12-14,16-18H,1,7-8,10H2,2-6H3,(H,30,35)(H,32,38)(H,31,34,36)/t12-,13+,14+,16+,17-,18-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide?
N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide has a molecular weight of 539.56 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3R)-2,5-dioxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide is sourced from PubChem (CID 166891662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).