3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid

C28H23N3O7 — CID 176691657

IUPAC3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(CNc2cccc3c2C(=O)N(C2CCC(=O)N(CO)C2=O)C3=O)c1
InChIInChI=1S/C28H23N3O7/c32-15-30-23(33)12-11-22(26(30)35)31-25(34)20-7-4-8-21(24(20)27(31)36)29-14-18-13-17(28(37)38)9-10-19(18)16-5-2-1-3-6-16/h1-10,13,22,29,32H,11-12,14-15H2,(H,37,38)
InChIKeyWAQSQXAYKRPYSJ-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.73
Rot. Bonds7

About 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid

3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid (PubChem CID 176691657) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid
PubChem CID176691657
Molecular FormulaC28H23N3O7
Molecular Weight513.51 g/mol
Exact Mass513.15
IUPAC Name3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(CNc2cccc3c2C(=O)N(C2CCC(=O)N(CO)C2=O)C3=O)c1
InChIInChI=1S/C28H23N3O7/c32-15-30-23(33)12-11-22(26(30)35)31-25(34)20-7-4-8-21(24(20)27(31)36)29-14-18-13-17(28(37)38)9-10-19(18)16-5-2-1-3-6-16/h1-10,13,22,29,32H,11-12,14-15H2,(H,37,38)
InChIKeyWAQSQXAYKRPYSJ-UHFFFAOYSA-N
XLogP2.73
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780
4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69456037
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69458289
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzamide
CID 175730464
[3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 175959930
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
3-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146161296
(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
CID 166426172
tert-butyl 3-[4-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]-10-oxodecanoyl]amino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172751941
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]acetic acid
CID 167163973

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid?
The IUPAC name of 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid (CID 176691657) is 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid.
What is the SMILES notation for 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid?
The canonical SMILES for 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)c(CNc2cccc3c2C(=O)N(C2CCC(=O)N(CO)C2=O)C3=O)c1.
What is the InChIKey of 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid?
The InChIKey is WAQSQXAYKRPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7/c32-15-30-23(33)12-11-22(26(30)35)31-25(34)20-7-4-8-21(24(20)27(31)36)29-14-18-13-17(28(37)38)9-10-19(18)16-5-2-1-3-6-16/h1-10,13,22,29,32H,11-12,14-15H2,(H,37,38).
What are the key properties of 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid?
3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid has a molecular weight of 513.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid is sourced from PubChem (CID 176691657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).