5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C12H18F3N5O5 — CID 66951005

IUPAC5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)NCc1nnc(C(N)=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N5O3.C2HF3O2/c1-10(2,3)6(11)8(17)13-4-5-14-15-9(18-5)7(12)16;3-2(4,5)1(6)7/h6H,4,11H2,1-3H3,(H2,12,16)(H,13,17);(H,6,7)/t6-;/m1./s1
InChIKeyVZUGDDNCIJAJIQ-FYZOBXCZSA-N
MW369.30 g/mol
LogP-0.21
Rot. Bonds4

About 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66951005) has the molecular formula C12H18F3N5O5 and a molecular weight of 369.30 g/mol. Its IUPAC name is 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66951005
Molecular FormulaC12H18F3N5O5
Molecular Weight369.30 g/mol
Exact Mass369.13
IUPAC Name5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)NCc1nnc(C(N)=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N5O3.C2HF3O2/c1-10(2,3)6(11)8(17)13-4-5-14-15-9(18-5)7(12)16;3-2(4,5)1(6)7/h6H,4,11H2,1-3H3,(H2,12,16)(H,13,17);(H,6,7)/t6-;/m1./s1
InChIKeyVZUGDDNCIJAJIQ-FYZOBXCZSA-N
XLogP-0.21
TPSA174.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66951005) is 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](N)C(=O)NCc1nnc(C(N)=O)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VZUGDDNCIJAJIQ-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H17N5O3.C2HF3O2/c1-10(2,3)6(11)8(17)13-4-5-14-15-9(18-5)7(12)16;3-2(4,5)1(6)7/h6H,4,11H2,1-3H3,(H2,12,16)(H,13,17);(H,6,7)/t6-;/m1./s1.
What are the key properties of 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 369.30 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66951005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).