5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C36H33N5O6 — CID 171503040

IUPAC5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C36H33N5O6/c1-20-13-14-23(19-27(20)33(44)38-21(2)24-10-5-8-22-7-3-4-9-25(22)24)39-31(43)17-18-37-28-12-6-11-26-32(28)36(47)41(35(26)46)29-15-16-30(42)40-34(29)45/h3-14,19,21,29,37H,15-18H2,1-2H3,(H,38,44)(H,39,43)(H,40,42,45)/t21-,29?/m1/s1
InChIKeyJSBBXLNGVQVFCW-QYWNIODHSA-N
MW631.69 g/mol
LogP4.48
Rot. Bonds9

About 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 171503040) has the molecular formula C36H33N5O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID171503040
Molecular FormulaC36H33N5O6
Molecular Weight631.69 g/mol
Exact Mass631.24
IUPAC Name5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C36H33N5O6/c1-20-13-14-23(19-27(20)33(44)38-21(2)24-10-5-8-22-7-3-4-9-25(22)24)39-31(43)17-18-37-28-12-6-11-26-32(28)36(47)41(35(26)46)29-15-16-30(42)40-34(29)45/h3-14,19,21,29,37H,15-18H2,1-2H3,(H,38,44)(H,39,43)(H,40,42,45)/t21-,29?/m1/s1
InChIKeyJSBBXLNGVQVFCW-QYWNIODHSA-N
XLogP4.48
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171503041
5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]-2-methyl-N-(quinolin-8-ylmethyl)benzamide
CID 171526112
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
CID 166426172
5-(4-aminobutanoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231625
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutanoate
CID 10134792
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]isoindole-1,3-dione
CID 171726342
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-propan-2-yloxyacetamide
CID 134511290
1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea
CID 166427163

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 171503040) is 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is Cc1ccc(NC(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is JSBBXLNGVQVFCW-QYWNIODHSA-N. The full InChI is InChI=1S/C36H33N5O6/c1-20-13-14-23(19-27(20)33(44)38-21(2)24-10-5-8-22-7-3-4-9-25(22)24)39-31(43)17-18-37-28-12-6-11-26-32(28)36(47)41(35(26)46)29-15-16-30(42)40-34(29)45/h3-14,19,21,29,37H,15-18H2,1-2H3,(H,38,44)(H,39,43)(H,40,42,45)/t21-,29?/m1/s1.
What are the key properties of 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 171503040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).