(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C23H33FN4O5 — CID 25188709

IUPAC(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C23H33FN4O5/c1-2-3-5-17(15-27(32)16-29)23(31)28-9-4-6-21(28)22(30)25-18-7-8-20(19(24)14-18)26-10-12-33-13-11-26/h7-8,14,16-17,21,32H,2-6,9-13,15H2,1H3,(H,25,30)/t17-,21+/m1/s1
InChIKeyJTFQBNXPHOCLCR-UTKZUKDTSA-N
MW464.54 g/mol
LogP2.25
Rot. Bonds10

About (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 25188709) has the molecular formula C23H33FN4O5 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID25188709
Molecular FormulaC23H33FN4O5
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC Name(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C23H33FN4O5/c1-2-3-5-17(15-27(32)16-29)23(31)28-9-4-6-21(28)22(30)25-18-7-8-20(19(24)14-18)26-10-12-33-13-11-26/h7-8,14,16-17,21,32H,2-6,9-13,15H2,1H3,(H,25,30)/t17-,21+/m1/s1
InChIKeyJTFQBNXPHOCLCR-UTKZUKDTSA-N
XLogP2.25
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 25189255
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 25188984
1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 162540477
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(6-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
CID 58763262
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 58763315
N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 89179653
(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 138641856
(2S)-N-(4-ethyl-2-pyridinyl)-1-[(2R)-2-[[formyl(oxido)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 142946667
N-hydroxy-N-[(2R)-2-[(2S)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 10455515
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
N-hydroxy-N-[(2S)-2-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 87636537
N-[(2R)-2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016156

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 25188709) is (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JTFQBNXPHOCLCR-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H33FN4O5/c1-2-3-5-17(15-27(32)16-29)23(31)28-9-4-6-21(28)22(30)25-18-7-8-20(19(24)14-18)26-10-12-33-13-11-26/h7-8,14,16-17,21,32H,2-6,9-13,15H2,1H3,(H,25,30)/t17-,21+/m1/s1.
What are the key properties of (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25188709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).