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

C23H34N4O5 — CID 25189255

IUPAC(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H34N4O5/c1-2-3-5-18(16-26(31)17-28)23(30)27-11-4-6-21(27)22(29)24-19-7-9-20(10-8-19)25-12-14-32-15-13-25/h7-10,17-18,21,31H,2-6,11-16H2,1H3,(H,24,29)/t18-,21+/m1/s1
InChIKeyJLVLQMIGYLISMB-NQIIRXRSSA-N
MW446.55 g/mol
LogP2.11
Rot. Bonds10

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

(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 25189255) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID25189255
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H34N4O5/c1-2-3-5-18(16-26(31)17-28)23(30)27-11-4-6-21(27)22(29)24-19-7-9-20(10-8-19)25-12-14-32-15-13-25/h7-10,17-18,21,31H,2-6,11-16H2,1H3,(H,24,29)/t18-,21+/m1/s1
InChIKeyJLVLQMIGYLISMB-NQIIRXRSSA-N
XLogP2.11
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.11
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)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 25188709
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 25188984
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(6-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
CID 58763262
1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 162540477
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide
CID 73058295
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 58763315
N-hydroxy-N-[(2R)-2-[(2S)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 10455515
(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-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 89179653
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
N-hydroxy-N-[(2S)-2-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 87636537

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide (CID 25189255) is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is JLVLQMIGYLISMB-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-2-3-5-18(16-26(31)17-28)23(30)27-11-4-6-21(27)22(29)24-19-7-9-20(10-8-19)25-12-14-32-15-13-25/h7-10,17-18,21,31H,2-6,11-16H2,1H3,(H,24,29)/t18-,21+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25189255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).