[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate

C25H32F3N5O6 — CID 166996632

IUPAC[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
SMILESCCN(OCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(N)=O)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N5O6/c1-6-33(16-8-7-15(11-29)18(9-16)25(26,27)28)38-13-20(35)31-21(24(3,4)5)23(37)32-12-17(39-14(2)34)10-19(32)22(30)36/h7-9,17,19,21H,6,10,12-13H2,1-5H3,(H2,30,36)(H,31,35)/t17-,19+,21-/m1/s1
InChIKeyJLUYLZODYZKXCS-SLYNCCJLSA-N
MW555.55 g/mol
LogP1.88
Rot. Bonds9

About [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate (PubChem CID 166996632) has the molecular formula C25H32F3N5O6 and a molecular weight of 555.55 g/mol. Its IUPAC name is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
PubChem CID166996632
Molecular FormulaC25H32F3N5O6
Molecular Weight555.55 g/mol
Exact Mass555.23
IUPAC Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
SMILESCCN(OCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(N)=O)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N5O6/c1-6-33(16-8-7-15(11-29)18(9-16)25(26,27)28)38-13-20(35)31-21(24(3,4)5)23(37)32-12-17(39-14(2)34)10-19(32)22(30)36/h7-9,17,19,21H,6,10,12-13H2,1-5H3,(H2,30,36)(H,31,35)/t17-,19+,21-/m1/s1
InChIKeyJLUYLZODYZKXCS-SLYNCCJLSA-N
XLogP1.88
TPSA155.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate (CID 166996632) is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate is CCN(OCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(N)=O)C(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is JLUYLZODYZKXCS-SLYNCCJLSA-N. The full InChI is InChI=1S/C25H32F3N5O6/c1-6-33(16-8-7-15(11-29)18(9-16)25(26,27)28)38-13-20(35)31-21(24(3,4)5)23(37)32-12-17(39-14(2)34)10-19(32)22(30)36/h7-9,17,19,21H,6,10,12-13H2,1-5H3,(H2,30,36)(H,31,35)/t17-,19+,21-/m1/s1.
What are the key properties of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 555.55 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 166996632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).