(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid

C24H28N4O7 — CID 66546099

IUPAC(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)N[C@@](C)(CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(=O)O)N1CCCC1
InChIInChI=1S/C24H28N4O7/c1-14(26-11-5-6-12-26)19(30)25-24(2,23(34)35)13-27-18(29)10-9-17(22(27)33)28-20(31)15-7-3-4-8-16(15)21(28)32/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,25,30)(H,34,35)/t14?,17-,24-/m0/s1
InChIKeyHTAGIBMBFRGVLK-IXKJIYRPSA-N
MW484.51 g/mol
LogP0.24
Rot. Bonds7

About (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid

(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid (PubChem CID 66546099) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
PubChem CID66546099
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)N[C@@](C)(CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(=O)O)N1CCCC1
InChIInChI=1S/C24H28N4O7/c1-14(26-11-5-6-12-26)19(30)25-24(2,23(34)35)13-27-18(29)10-9-17(22(27)33)28-20(31)15-7-3-4-8-16(15)21(28)32/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,25,30)(H,34,35)/t14?,17-,24-/m0/s1
InChIKeyHTAGIBMBFRGVLK-IXKJIYRPSA-N
XLogP0.24
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
CID 174638599
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
CID 141276635
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69248230
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid
CID 66547547

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid (CID 66546099) is (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid is CC(C(=O)N[C@@](C)(CN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The InChIKey is HTAGIBMBFRGVLK-IXKJIYRPSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-14(26-11-5-6-12-26)19(30)25-24(2,23(34)35)13-27-18(29)10-9-17(22(27)33)28-20(31)15-7-3-4-8-16(15)21(28)32/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,25,30)(H,34,35)/t14?,17-,24-/m0/s1.
What are the key properties of (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid has a molecular weight of 484.51 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 66546099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).