(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 171350302

IUPAC(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-17(2,10-13(22)21-9-5-7-14(21)24-3)15(19)16(23)20-8-4-6-12(20)11-18;3-2(4,5)1(6)7/h12,14-15H,4-10,19H2,1-3H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeyJYAFNTLJDGYONR-SQFLUBDYSA-N
MW450.46 g/mol
LogP1.47
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171350302) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID171350302
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Name(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-17(2,10-13(22)21-9-5-7-14(21)24-3)15(19)16(23)20-8-4-6-12(20)11-18;3-2(4,5)1(6)7/h12,14-15H,4-10,19H2,1-3H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeyJYAFNTLJDGYONR-SQFLUBDYSA-N
XLogP1.47
TPSA136.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 171350302) is (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CO[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JYAFNTLJDGYONR-SQFLUBDYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-17(2,10-13(22)21-9-5-7-14(21)24-3)15(19)16(23)20-8-4-6-12(20)11-18;3-2(4,5)1(6)7/h12,14-15H,4-10,19H2,1-3H3;(H,6,7)/t12-,14+,15+;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171350302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).