1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide

C25H30FN3O5 — CID 59908571

IUPAC1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccccc2)c1)[C@H](F)C(=O)NO
InChIInChI=1S/C25H30FN3O5/c1-2-3-13-20(22(26)24(31)28-33)25(32)29-15-8-14-21(29)23(30)27-17-9-7-12-19(16-17)34-18-10-5-4-6-11-18/h4-7,9-12,16,20-22,33H,2-3,8,13-15H2,1H3,(H,27,30)(H,28,31)/t20-,21?,22+/m1/s1
InChIKeyJULIEJDXYKESNY-QFMSAKRMSA-N
MW471.53 g/mol
LogP4.06
Rot. Bonds10

About 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide

1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 59908571) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID59908571
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccccc2)c1)[C@H](F)C(=O)NO
InChIInChI=1S/C25H30FN3O5/c1-2-3-13-20(22(26)24(31)28-33)25(32)29-15-8-14-21(29)23(30)27-17-9-7-12-19(16-17)34-18-10-5-4-6-11-18/h4-7,9-12,16,20-22,33H,2-3,8,13-15H2,1H3,(H,27,30)(H,28,31)/t20-,21?,22+/m1/s1
InChIKeyJULIEJDXYKESNY-QFMSAKRMSA-N
XLogP4.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 23520269
(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
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
N-(4-tert-butylphenyl)-1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 22666996
(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-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 22666893
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
CID 23520297
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 59908493
(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
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520219
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 22666890

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide (CID 59908571) is 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccccc2)c1)[C@H](F)C(=O)NO.
What is the InChIKey of 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is JULIEJDXYKESNY-QFMSAKRMSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-2-3-13-20(22(26)24(31)28-33)25(32)29-15-8-14-21(29)23(30)27-17-9-7-12-19(16-17)34-18-10-5-4-6-11-18/h4-7,9-12,16,20-22,33H,2-3,8,13-15H2,1H3,(H,27,30)(H,28,31)/t20-,21?,22+/m1/s1.
What are the key properties of 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide?
1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59908571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).