3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide

C27H34FN3O4 — CID 149101041

IUPAC3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide
SMILESCC(C)C[C@@]1(C(CCNC(=O)c2cccc(F)c2)C(=O)NO)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C27H34FN3O4/c1-19(2)18-27(13-16-31(26(27)34)15-12-20-7-4-3-5-8-20)23(25(33)30-35)11-14-29-24(32)21-9-6-10-22(28)17-21/h3-10,17,19,23,35H,11-16,18H2,1-2H3,(H,29,32)(H,30,33)/t23?,27-/m1/s1
InChIKeyQUQGAAUCCQWUSJ-IQHZPMLTSA-N
MW483.58 g/mol
LogP3.57
Rot. Bonds11

About 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide

3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide (PubChem CID 149101041) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide
PubChem CID149101041
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide
SMILESCC(C)C[C@@]1(C(CCNC(=O)c2cccc(F)c2)C(=O)NO)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C27H34FN3O4/c1-19(2)18-27(13-16-31(26(27)34)15-12-20-7-4-3-5-8-20)23(25(33)30-35)11-14-29-24(32)21-9-6-10-22(28)17-21/h3-10,17,19,23,35H,11-16,18H2,1-2H3,(H,29,32)(H,30,33)/t23?,27-/m1/s1
InChIKeyQUQGAAUCCQWUSJ-IQHZPMLTSA-N
XLogP3.57
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-fluoro-N-[4-(hydroxyamino)-3-[3-(3-hydroxypropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide
CID 54187029
N-[4-(hydroxyamino)-3-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]-4-phenylbenzamide
CID 19705571
tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
CID 19705505
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
CID 119323433
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26363042
N-[2-[acetyl(2-phenylethyl)amino]ethyl]-3-fluorobenzamide
CID 113055543
N-(3-amino-3-phenylpropyl)-3-fluorobenzamide
CID 80506781
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-fluorobenzamide
CID 110397771
8-(3-fluorobenzoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449711
3-fluoro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892619
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-fluorobenzamide
CID 112501997

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide (CID 149101041) is 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide is CC(C)C[C@@]1(C(CCNC(=O)c2cccc(F)c2)C(=O)NO)CCN(CCc2ccccc2)C1=O.
What is the InChIKey of 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide?
The InChIKey is QUQGAAUCCQWUSJ-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-19(2)18-27(13-16-31(26(27)34)15-12-20-7-4-3-5-8-20)23(25(33)30-35)11-14-29-24(32)21-9-6-10-22(28)17-21/h3-10,17,19,23,35H,11-16,18H2,1-2H3,(H,29,32)(H,30,33)/t23?,27-/m1/s1.
What are the key properties of 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide?
3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide has a molecular weight of 483.58 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(hydroxyamino)-3-[(3S)-3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 149101041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).