[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate

C32H38N4O7 — CID 155316211

IUPAC[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCN1C(=O)CCC(N2Cc3c(CNC(=O)C(=O)c4ccc(C(C)(C)C)cc4)cccc3C2=O)C1=O
InChIInChI=1S/C32H38N4O7/c1-18(2)26(33)31(42)43-17-36-25(37)14-13-24(30(36)41)35-16-23-20(7-6-8-22(23)29(35)40)15-34-28(39)27(38)19-9-11-21(12-10-19)32(3,4)5/h6-12,18,24,26H,13-17,33H2,1-5H3,(H,34,39)/t24?,26-/m1/s1
InChIKeyGXEOMSPFYJILBH-JUERFOTFSA-N
MW590.68 g/mol
LogP2.44
Rot. Bonds9

About [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate

[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 155316211) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate
PubChem CID155316211
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Name[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCN1C(=O)CCC(N2Cc3c(CNC(=O)C(=O)c4ccc(C(C)(C)C)cc4)cccc3C2=O)C1=O
InChIInChI=1S/C32H38N4O7/c1-18(2)26(33)31(42)43-17-36-25(37)14-13-24(30(36)41)35-16-23-20(7-6-8-22(23)29(35)40)15-34-28(39)27(38)19-9-11-21(12-10-19)32(3,4)5/h6-12,18,24,26H,13-17,33H2,1-5H3,(H,34,39)/t24?,26-/m1/s1
InChIKeyGXEOMSPFYJILBH-JUERFOTFSA-N
XLogP2.44
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-oxo-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155316219
3-(4-tert-butylphenyl)-N-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]methyl]propanamide
CID 159942197
N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-naphthalen-2-yl-2-oxoacetamide
CID 155354902
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
CID 169257394
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2-oxoacetamide
CID 155316213
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methyl-2-oxoacetamide;2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 167616548
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257

Frequently Asked Questions

What is the IUPAC name of [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate (CID 155316211) is [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OCN1C(=O)CCC(N2Cc3c(CNC(=O)C(=O)c4ccc(C(C)(C)C)cc4)cccc3C2=O)C1=O.
What is the InChIKey of [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is GXEOMSPFYJILBH-JUERFOTFSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-18(2)26(33)31(42)43-17-36-25(37)14-13-24(30(36)41)35-16-23-20(7-6-8-22(23)29(35)40)15-34-28(39)27(38)19-9-11-21(12-10-19)32(3,4)5/h6-12,18,24,26H,13-17,33H2,1-5H3,(H,34,39)/t24?,26-/m1/s1.
What are the key properties of [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate?
[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 590.68 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155316211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).