(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide

C18H24N6O4 — CID 163464327

IUPAC(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](C=C1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24N6O4/c25-12-23(28)10-14(9-13-3-1-2-4-13)18(27)24-15(5-8-21-24)17(26)22-16-6-7-19-11-20-16/h6-7,9,11-12,14-15,21,28H,1-5,8,10H2,(H,19,20,22,26)/t14-,15+/m1/s1
InChIKeyBRGAECKDSSGYLN-CABCVRRESA-N
MW388.43 g/mol
LogP0.48
Rot. Bonds7

About (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide (PubChem CID 163464327) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide
PubChem CID163464327
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](C=C1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24N6O4/c25-12-23(28)10-14(9-13-3-1-2-4-13)18(27)24-15(5-8-21-24)17(26)22-16-6-7-19-11-20-16/h6-7,9,11-12,14-15,21,28H,1-5,8,10H2,(H,19,20,22,26)/t14-,15+/m1/s1
InChIKeyBRGAECKDSSGYLN-CABCVRRESA-N
XLogP0.48
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide (CID 163464327) is (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide is O=CN(O)C[C@@H](C=C1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccncn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide?
The InChIKey is BRGAECKDSSGYLN-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N6O4/c25-12-23(28)10-14(9-13-3-1-2-4-13)18(27)24-15(5-8-21-24)17(26)22-16-6-7-19-11-20-16/h6-7,9,11-12,14-15,21,28H,1-5,8,10H2,(H,19,20,22,26)/t14-,15+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylidenemethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-ylpyrazolidine-3-carboxamide is sourced from PubChem (CID 163464327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).