(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide

C18H25N5O4 — CID 24849319

IUPAC(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C18H25N5O4/c24-12-22(27)11-14(10-13-4-1-5-13)18(26)23-9-3-6-15(23)17(25)20-16-7-2-8-19-21-16/h2,7-8,12-15,27H,1,3-6,9-11H2,(H,20,21,25)/t14-,15+/m1/s1
InChIKeyKAHDNKQXVQKPQA-CABCVRRESA-N
MW375.43 g/mol
LogP1.06
Rot. Bonds8

About (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide (PubChem CID 24849319) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide
PubChem CID24849319
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C18H25N5O4/c24-12-22(27)11-14(10-13-4-1-5-13)18(26)23-9-3-6-15(23)17(25)20-16-7-2-8-19-21-16/h2,7-8,12-15,27H,1,3-6,9-11H2,(H,20,21,25)/t14-,15+/m1/s1
InChIKeyKAHDNKQXVQKPQA-CABCVRRESA-N
XLogP1.06
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.06
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)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide (CID 24849319) is (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide is O=CN(O)C[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)Nc1cccnn1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is KAHDNKQXVQKPQA-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O4/c24-12-22(27)11-14(10-13-4-1-5-13)18(26)23-9-3-6-15(23)17(25)20-16-7-2-8-19-21-16/h2,7-8,12-15,27H,1,3-6,9-11H2,(H,20,21,25)/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24849319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).