N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide

C22H32FN3O6 — CID 59908493

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc(OC)cc1OC)[C@H](F)C(=O)NO
InChIInChI=1S/C22H32FN3O6/c1-4-5-7-16(19(23)21(28)25-30)22(29)26-11-6-8-17(26)20(27)24-13-14-9-10-15(31-2)12-18(14)32-3/h9-10,12,16-17,19,30H,4-8,11,13H2,1-3H3,(H,24,27)(H,25,28)/t16-,17?,19+/m1/s1
InChIKeyUOIBAYPPDCHLMV-HHBDYARMSA-N
MW453.51 g/mol
LogP1.96
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 59908493) has the molecular formula C22H32FN3O6 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID59908493
Molecular FormulaC22H32FN3O6
Molecular Weight453.51 g/mol
Exact Mass453.23
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc(OC)cc1OC)[C@H](F)C(=O)NO
InChIInChI=1S/C22H32FN3O6/c1-4-5-7-16(19(23)21(28)25-30)22(29)26-11-6-8-17(26)20(27)24-13-14-9-10-15(31-2)12-18(14)32-3/h9-10,12,16-17,19,30H,4-8,11,13H2,1-3H3,(H,24,27)(H,25,28)/t16-,17?,19+/m1/s1
InChIKeyUOIBAYPPDCHLMV-HHBDYARMSA-N
XLogP1.96
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
CID 23520297
(2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
CID 23520292
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 22666890
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 23520269
1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 59908571
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520290
N-(4-tert-butylphenyl)-1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 22666996
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22666965
1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59908496
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520271
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 95663808

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide (CID 59908493) is N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc(OC)cc1OC)[C@H](F)C(=O)NO.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UOIBAYPPDCHLMV-HHBDYARMSA-N. The full InChI is InChI=1S/C22H32FN3O6/c1-4-5-7-16(19(23)21(28)25-30)22(29)26-11-6-8-17(26)20(27)24-13-14-9-10-15(31-2)12-18(14)32-3/h9-10,12,16-17,19,30H,4-8,11,13H2,1-3H3,(H,24,27)(H,25,28)/t16-,17?,19+/m1/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59908493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).