(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

C20H28FN5O4 — CID 24849405

IUPAC(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28)/t15-,16-,17+/m1/s1
InChIKeyZZNKPGCMUNRPIS-ZACQAIPSSA-N
MW421.47 g/mol
LogP1.79
Rot. Bonds8

About (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (PubChem CID 24849405) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
PubChem CID24849405
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28)/t15-,16-,17+/m1/s1
InChIKeyZZNKPGCMUNRPIS-ZACQAIPSSA-N
XLogP1.79
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.79
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (CID 24849405) is (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is O=CN(O)C[C@@H](CC1CCCCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is ZZNKPGCMUNRPIS-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28)/t15-,16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24849405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).