(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

C23H24F6N4O6 — CID 86622171

IUPAC(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O4.C2HF3O2/c1-13(25)26-10-2-5-17(20(31)32)27-18(29)16-4-3-11-28(19(16)30)12-14-6-8-15(9-7-14)21(22,23)24;3-2(4,5)1(6)7/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,25,26)(H,27,29)(H,31,32);(H,6,7)/t17-;/m0./s1
InChIKeyOSIPUZQKLZRVJJ-LMOVPXPDSA-N
MW566.46 g/mol
LogP2.89
Rot. Bonds9

About (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622171) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86622171
Molecular FormulaC23H24F6N4O6
Molecular Weight566.46 g/mol
Exact Mass566.16
IUPAC Name(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O4.C2HF3O2/c1-13(25)26-10-2-5-17(20(31)32)27-18(29)16-4-3-11-28(19(16)30)12-14-6-8-15(9-7-14)21(22,23)24;3-2(4,5)1(6)7/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,25,26)(H,27,29)(H,31,32);(H,6,7)/t17-;/m0./s1
InChIKeyOSIPUZQKLZRVJJ-LMOVPXPDSA-N
XLogP2.89
TPSA164.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 143710044
(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622230
1-[(4-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 7422772
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 22582914
tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
CID 59775001
N-(4-bromophenyl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26843720

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 86622171) is (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is C/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OSIPUZQKLZRVJJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H23F3N4O4.C2HF3O2/c1-13(25)26-10-2-5-17(20(31)32)27-18(29)16-4-3-11-28(19(16)30)12-14-6-8-15(9-7-14)21(22,23)24;3-2(4,5)1(6)7/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,25,26)(H,27,29)(H,31,32);(H,6,7)/t17-;/m0./s1.
What are the key properties of (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.46 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).