N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid

C15H23F3N4O4 — CID 20806675

IUPACN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2.C2HF3O2/c1-10(18)16-7-3-2-6-12(15)13(19)17-8-4-5-11(17)9-14;3-2(4,5)1(6)7/h11-12H,2-8,15H2,1H3,(H,16,18);(H,6,7)/t11-,12-;/m0./s1
InChIKeyQHXCWASNOXLGJW-FXMYHANSSA-N
MW380.37 g/mol
LogP0.77
Rot. Bonds6

About N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid

N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 20806675) has the molecular formula C15H23F3N4O4 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID20806675
Molecular FormulaC15H23F3N4O4
Molecular Weight380.37 g/mol
Exact Mass380.17
IUPAC NameN-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2.C2HF3O2/c1-10(18)16-7-3-2-6-12(15)13(19)17-8-4-5-11(17)9-14;3-2(4,5)1(6)7/h11-12H,2-8,15H2,1H3,(H,16,18);(H,6,7)/t11-,12-;/m0./s1
InChIKeyQHXCWASNOXLGJW-FXMYHANSSA-N
XLogP0.77
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797503
(2S)-1-[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797507
(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-N-cyclopentyl-5-oxopentanamide;2,2,2-trifluoroacetic acid
CID 49797513
(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 20806672
1-(4-Propan-2-ylpiperazine-2-carbonyl)pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 21884014
(2S)-1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44218848
(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57155013
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 66756976
1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68629337
1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69352025
(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69352028
(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69353002

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid (CID 20806675) is N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHXCWASNOXLGJW-FXMYHANSSA-N. The full InChI is InChI=1S/C13H22N4O2.C2HF3O2/c1-10(18)16-7-3-2-6-12(15)13(19)17-8-4-5-11(17)9-14;3-2(4,5)1(6)7/h11-12H,2-8,15H2,1H3,(H,16,18);(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid?
N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 380.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20806675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).