(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C18H24F2N4O5 — CID 118712590

IUPAC(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)/N=c1\ccc(F)cn1O
InChIInChI=1S/C18H24F2N4O5/c1-2-3-4-12(8-22(28)11-25)18(27)23-9-14(20)7-15(23)17(26)21-16-6-5-13(19)10-24(16)29/h5-6,10-12,14-15,28-29H,2-4,7-9H2,1H3/b21-16+/t12-,14+,15+/m1/s1
InChIKeyFYTDWGPUMRLDMW-CEKMFXJLSA-N
MW414.41 g/mol
LogP0.88
Rot. Bonds8

About (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 118712590) has the molecular formula C18H24F2N4O5 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID118712590
Molecular FormulaC18H24F2N4O5
Molecular Weight414.41 g/mol
Exact Mass414.17
IUPAC Name(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)/N=c1\ccc(F)cn1O
InChIInChI=1S/C18H24F2N4O5/c1-2-3-4-12(8-22(28)11-25)18(27)23-9-14(20)7-15(23)17(26)21-16-6-5-13(19)10-24(16)29/h5-6,10-12,14-15,28-29H,2-4,7-9H2,1H3/b21-16+/t12-,14+,15+/m1/s1
InChIKeyFYTDWGPUMRLDMW-CEKMFXJLSA-N
XLogP0.88
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 118712590) is (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)/N=c1\ccc(F)cn1O.
What is the InChIKey of (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FYTDWGPUMRLDMW-CEKMFXJLSA-N. The full InChI is InChI=1S/C18H24F2N4O5/c1-2-3-4-12(8-22(28)11-25)18(27)23-9-14(20)7-15(23)17(26)21-16-6-5-13(19)10-24(16)29/h5-6,10-12,14-15,28-29H,2-4,7-9H2,1H3/b21-16+/t12-,14+,15+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118712590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).