5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid

C24H26N2O7 — CID 175335672

IUPAC5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1C(=O)c2cccc(OCCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C24H26N2O7/c25-22(29)18(11-12-20(27)28)26-23(30)17-9-6-10-19(21(17)24(26)31)33-14-5-4-13-32-15-16-7-2-1-3-8-16/h1-3,6-10,18H,4-5,11-15H2,(H2,25,29)(H,27,28)
InChIKeySWKHGFSXBDAYQE-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.38
Rot. Bonds13

About 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 175335672) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
PubChem CID175335672
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1C(=O)c2cccc(OCCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C24H26N2O7/c25-22(29)18(11-12-20(27)28)26-23(30)17-9-6-10-19(21(17)24(26)31)33-14-5-4-13-32-15-16-7-2-1-3-8-16/h1-3,6-10,18H,4-5,11-15H2,(H2,25,29)(H,27,28)
InChIKeySWKHGFSXBDAYQE-UHFFFAOYSA-N
XLogP2.38
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789602
2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 156542314
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
CID 171566867
(4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 129116520
2-[4-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 135143965
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide
CID 170061434
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
CID 167048864
2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
CID 14499625
2-(1,3-dioxobenzo[e]isoindol-2-yl)pentanediamide
CID 142676185
tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
CID 139789678

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid (CID 175335672) is 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)N1C(=O)c2cccc(OCCCCOCc3ccccc3)c2C1=O.
What is the InChIKey of 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is SWKHGFSXBDAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c25-22(29)18(11-12-20(27)28)26-23(30)17-9-6-10-19(21(17)24(26)31)33-14-5-4-13-32-15-16-7-2-1-3-8-16/h1-3,6-10,18H,4-5,11-15H2,(H2,25,29)(H,27,28).
What are the key properties of 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 454.48 g/mol, XLogP of 2.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 175335672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).