6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid

C21H26N2O7 — CID 7120257

IUPAC6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,17,26H,4-7,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyJWVKTDUWXSYLSD-KRWDZBQOSA-N
MW418.45 g/mol
LogP3.55
Rot. Bonds9

About 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid

6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid (PubChem CID 7120257) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid
PubChem CID7120257
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,17,26H,4-7,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyJWVKTDUWXSYLSD-KRWDZBQOSA-N
XLogP3.55
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 126477568
6-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881762
1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640349
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600568
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid (CID 7120257) is 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid is CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The InChIKey is JWVKTDUWXSYLSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,17,26H,4-7,12H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 7120257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).