(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide

C17H23FN4O4 — CID 59908768

IUPAC(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)N(CCc1cccc(F)c1)CC(=O)NO
InChIInChI=1S/C17H23FN4O4/c1-19-16(24)14-6-3-8-22(14)17(25)21(11-15(23)20-26)9-7-12-4-2-5-13(18)10-12/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,19,24)(H,20,23)/t14-/m0/s1
InChIKeyPAASLPQOQQCABA-AWEZNQCLSA-N
MW366.39 g/mol
LogP0.51
Rot. Bonds6

About (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 59908768) has the molecular formula C17H23FN4O4 and a molecular weight of 366.39 g/mol. Its IUPAC name is (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
PubChem CID59908768
Molecular FormulaC17H23FN4O4
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)N(CCc1cccc(F)c1)CC(=O)NO
InChIInChI=1S/C17H23FN4O4/c1-19-16(24)14-6-3-8-22(14)17(25)21(11-15(23)20-26)9-7-12-4-2-5-13(18)10-12/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,19,24)(H,20,23)/t14-/m0/s1
InChIKeyPAASLPQOQQCABA-AWEZNQCLSA-N
XLogP0.51
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.51
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

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CID 5288064
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
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BN-201
CID 66610682
Smac peptido-mimetic 6h
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(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 11395933
cyclo[Aib-Phe-D-Pro-Asu(NHOH)(NHOH)]
CID 9806551
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CID 57878141
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxamide
CID 57878145
Phepropeptin A
CID 11039712
(5R)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methylimidazolidin-4-one
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H-Ala-Pro-Phe-Phe-NH2
CID 46229263
(3R)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
CID 18727144

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide (CID 59908768) is (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide is CNC(=O)[C@@H]1CCCN1C(=O)N(CCc1cccc(F)c1)CC(=O)NO.
What is the InChIKey of (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is PAASLPQOQQCABA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN4O4/c1-19-16(24)14-6-3-8-22(14)17(25)21(11-15(23)20-26)9-7-12-4-2-5-13(18)10-12/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,19,24)(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 366.39 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[2-(3-fluorophenyl)ethyl]-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59908768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).