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

C24H28N4O7 — CID 141276668

IUPAC[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
SMILESCC(C(=O)N[C@@H](C)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1
InChIInChI=1S/C24H28N4O7/c1-14(25-20(30)15(2)26-11-5-6-12-26)24(34)35-13-27-19(29)10-9-18(23(27)33)28-21(31)16-7-3-4-8-17(16)22(28)32/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H,25,30)/t14-,15?,18-/m0/s1
InChIKeyZEIJQUIAKMAHCT-RARQCXRASA-N
MW484.51 g/mol
LogP0.29
Rot. Bonds7

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

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate (PubChem CID 141276668) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate.

Molecular Properties

Compound Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
PubChem CID141276668
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
SMILESCC(C(=O)N[C@@H](C)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1
InChIInChI=1S/C24H28N4O7/c1-14(25-20(30)15(2)26-11-5-6-12-26)24(34)35-13-27-19(29)10-9-18(23(27)33)28-21(31)16-7-3-4-8-17(16)22(28)32/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H,25,30)/t14-,15?,18-/m0/s1
InChIKeyZEIJQUIAKMAHCT-RARQCXRASA-N
XLogP0.29
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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 (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
CID 174638599
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
(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
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
CID 68705383
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
CID 176626236
methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
CID 66546659

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate?
The IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate (CID 141276668) is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate.
What is the SMILES notation for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate?
The canonical SMILES for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate is CC(C(=O)N[C@@H](C)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1.
What is the InChIKey of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate?
The InChIKey is ZEIJQUIAKMAHCT-RARQCXRASA-N. The full InChI is InChI=1S/C24H28N4O7/c1-14(25-20(30)15(2)26-11-5-6-12-26)24(34)35-13-27-19(29)10-9-18(23(27)33)28-21(31)16-7-3-4-8-17(16)22(28)32/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H,25,30)/t14-,15?,18-/m0/s1.
What are the key properties of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate?
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate has a molecular weight of 484.51 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate is sourced from PubChem (CID 141276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).