N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C13H18F4N6O4 — CID 54756932

IUPACN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17FN6O2.C2HF3O2/c12-4-9(13)16-3-1-2-7(10(14)19)18-11(20)8-5-15-6-17-8;3-2(4,5)1(6)7/h5-7H,1-4H2,(H2,13,16)(H2,14,19)(H,15,17)(H,18,20);(H,6,7)/t7-;/m0./s1
InChIKeyUCYXVYZNEXSRJJ-FJXQXJEOSA-N
MW398.32 g/mol
LogP-0.27
Rot. Bonds8

About N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 54756932) has the molecular formula C13H18F4N6O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID54756932
Molecular FormulaC13H18F4N6O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC NameN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17FN6O2.C2HF3O2/c12-4-9(13)16-3-1-2-7(10(14)19)18-11(20)8-5-15-6-17-8;3-2(4,5)1(6)7/h5-7H,1-4H2,(H2,13,16)(H2,14,19)(H,15,17)(H,18,20);(H,6,7)/t7-;/m0./s1
InChIKeyUCYXVYZNEXSRJJ-FJXQXJEOSA-N
XLogP-0.27
TPSA176.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 54756932) is N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cnc[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UCYXVYZNEXSRJJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H17FN6O2.C2HF3O2/c12-4-9(13)16-3-1-2-7(10(14)19)18-11(20)8-5-15-6-17-8;3-2(4,5)1(6)7/h5-7H,1-4H2,(H2,13,16)(H2,14,19)(H,15,17)(H,18,20);(H,6,7)/t7-;/m0./s1.
What are the key properties of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 398.32 g/mol, XLogP of -0.27, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54756932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).