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

C23H26N4O7 — CID 141276609

IUPAC[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
SMILESCC(NC(=O)CN1CCCC1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H26N4O7/c1-14(24-18(28)12-25-10-4-5-11-25)23(33)34-13-26-19(29)9-8-17(22(26)32)27-20(30)15-6-2-3-7-16(15)21(27)31/h2-3,6-7,14,17H,4-5,8-13H2,1H3,(H,24,28)/t14?,17-/m0/s1
InChIKeyQBRUSEJBWVEBBB-JRZJBTRGSA-N
MW470.48 g/mol
LogP-0.10
Rot. Bonds7

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

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate (PubChem CID 141276609) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate.

Molecular Properties

Compound Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
PubChem CID141276609
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
SMILESCC(NC(=O)CN1CCCC1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H26N4O7/c1-14(24-18(28)12-25-10-4-5-11-25)23(33)34-13-26-19(29)9-8-17(22(26)32)27-20(30)15-6-2-3-7-16(15)21(27)31/h2-3,6-7,14,17H,4-5,8-13H2,1H3,(H,24,28)/t14?,17-/m0/s1
InChIKeyQBRUSEJBWVEBBB-JRZJBTRGSA-N
XLogP-0.10
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.10
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-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[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 2-(dimethylamino)propanoate
CID 141276654
[(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
methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
CID 174638599
[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
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyrimidine-4-carboxylate
CID 141276656

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate?
The IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate (CID 141276609) is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate.
What is the SMILES notation for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate?
The canonical SMILES for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate is CC(NC(=O)CN1CCCC1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate?
The InChIKey is QBRUSEJBWVEBBB-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H26N4O7/c1-14(24-18(28)12-25-10-4-5-11-25)23(33)34-13-26-19(29)9-8-17(22(26)32)27-20(30)15-6-2-3-7-16(15)21(27)31/h2-3,6-7,14,17H,4-5,8-13H2,1H3,(H,24,28)/t14?,17-/m0/s1.
What are the key properties of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate?
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate has a molecular weight of 470.48 g/mol, XLogP of -0.10, 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 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate is sourced from PubChem (CID 141276609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).