(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide

C18H32FN3O4 — CID 23520297

IUPAC(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO
InChIInChI=1S/C18H32FN3O4/c1-3-5-7-11-20-16(23)14-10-8-12-22(14)18(25)13(9-6-4-2)15(19)17(24)21-26/h13-15,26H,3-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,15+/m1/s1
InChIKeyJMMMLKBMXVFAAW-ILXRZTDVSA-N
MW373.47 g/mol
LogP1.93
Rot. Bonds11

About (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide (PubChem CID 23520297) has the molecular formula C18H32FN3O4 and a molecular weight of 373.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
PubChem CID23520297
Molecular FormulaC18H32FN3O4
Molecular Weight373.47 g/mol
Exact Mass373.24
IUPAC Name(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO
InChIInChI=1S/C18H32FN3O4/c1-3-5-7-11-20-16(23)14-10-8-12-22(14)18(25)13(9-6-4-2)15(19)17(24)21-26/h13-15,26H,3-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,15+/m1/s1
InChIKeyJMMMLKBMXVFAAW-ILXRZTDVSA-N
XLogP1.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(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
N-(4-tert-butylphenyl)-1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 22666996
(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-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520290
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 59908493
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-(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
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
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide (CID 23520297) is (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide is CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO.
What is the InChIKey of (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide?
The InChIKey is JMMMLKBMXVFAAW-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H32FN3O4/c1-3-5-7-11-20-16(23)14-10-8-12-22(14)18(25)13(9-6-4-2)15(19)17(24)21-26/h13-15,26H,3-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23520297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).