(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide

C21H26FN3O4 — CID 118712584

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O4/c22-17-7-9-18(10-8-17)23-20(27)19-6-3-11-25(19)21(28)16(13-24(29)14-26)12-15-4-1-2-5-15/h3,6-10,14-16,19,29H,1-2,4-5,11-13H2,(H,23,27)/t16-,19+/m1/s1
InChIKeyOVFGKJCMTHMTGG-APWZRJJASA-N
MW403.45 g/mol
LogP2.58
Rot. Bonds8

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 118712584) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide
PubChem CID118712584
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O4/c22-17-7-9-18(10-8-17)23-20(27)19-6-3-11-25(19)21(28)16(13-24(29)14-26)12-15-4-1-2-5-15/h3,6-10,14-16,19,29H,1-2,4-5,11-13H2,(H,23,27)/t16-,19+/m1/s1
InChIKeyOVFGKJCMTHMTGG-APWZRJJASA-N
XLogP2.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide (CID 118712584) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is OVFGKJCMTHMTGG-APWZRJJASA-N. The full InChI is InChI=1S/C21H26FN3O4/c22-17-7-9-18(10-8-17)23-20(27)19-6-3-11-25(19)21(28)16(13-24(29)14-26)12-15-4-1-2-5-15/h3,6-10,14-16,19,29H,1-2,4-5,11-13H2,(H,23,27)/t16-,19+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(4-fluorophenyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 118712584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).