(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

C19H28F3N5O6 — CID 86622116

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O4.C2HF3O2/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19;3-2(4,5)1(6)7/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20);(H,6,7)/t12-;/m0./s1
InChIKeyFFLUSLRAFDBDOA-YDALLXLXSA-N
MW479.46 g/mol
LogP0.76
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622116) has the molecular formula C19H28F3N5O6 and a molecular weight of 479.46 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86622116
Molecular FormulaC19H28F3N5O6
Molecular Weight479.46 g/mol
Exact Mass479.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O4.C2HF3O2/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19;3-2(4,5)1(6)7/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20);(H,6,7)/t12-;/m0./s1
InChIKeyFFLUSLRAFDBDOA-YDALLXLXSA-N
XLogP0.76
TPSA190.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 50.76
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 86622116) is (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FFLUSLRAFDBDOA-YDALLXLXSA-N. The full InChI is InChI=1S/C17H27N5O4.C2HF3O2/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19;3-2(4,5)1(6)7/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20);(H,6,7)/t12-;/m0./s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).