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

C18H24FN5O4 — CID 24849361

IUPAC(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26)/t13-,14-,15+/m1/s1
InChIKeyJIAXXMHAPPHFLB-KFWWJZLASA-N
MW393.42 g/mol
LogP1.01
Rot. Bonds8

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

(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 24849361) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
PubChem CID24849361
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26)/t13-,14-,15+/m1/s1
InChIKeyJIAXXMHAPPHFLB-KFWWJZLASA-N
XLogP1.01
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.01
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-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide (CID 24849361) is (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide is O=CN(O)C[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccncn1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is JIAXXMHAPPHFLB-KFWWJZLASA-N. The full InChI is InChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 1.01, 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-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24849361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).