N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide

C30H28N6O6 — CID 162656162

IUPACN-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C30H28N6O6/c31-20-6-1-2-7-21(20)34-27(39)17-10-12-18(13-11-17)33-24(37)9-4-16-32-22-8-3-5-19-26(22)30(42)36(29(19)41)23-14-15-25(38)35-28(23)40/h1-3,5-8,10-13,23,32H,4,9,14-16,31H2,(H,33,37)(H,34,39)(H,35,38,40)
InChIKeyJDVCZYIRYRWVJK-UHFFFAOYSA-N
MW568.59 g/mol
LogP2.75
Rot. Bonds9

About N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide

N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide (PubChem CID 162656162) has the molecular formula C30H28N6O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide
PubChem CID162656162
Molecular FormulaC30H28N6O6
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC NameN-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C30H28N6O6/c31-20-6-1-2-7-21(20)34-27(39)17-10-12-18(13-11-17)33-24(37)9-4-16-32-22-8-3-5-19-26(22)30(42)36(29(19)41)23-14-15-25(38)35-28(23)40/h1-3,5-8,10-13,23,32H,4,9,14-16,31H2,(H,33,37)(H,34,39)(H,35,38,40)
InChIKeyJDVCZYIRYRWVJK-UHFFFAOYSA-N
XLogP2.75
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide (CID 162656162) is N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide?
The InChIKey is JDVCZYIRYRWVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O6/c31-20-6-1-2-7-21(20)34-27(39)17-10-12-18(13-11-17)33-24(37)9-4-16-32-22-8-3-5-19-26(22)30(42)36(29(19)41)23-14-15-25(38)35-28(23)40/h1-3,5-8,10-13,23,32H,4,9,14-16,31H2,(H,33,37)(H,34,39)(H,35,38,40).
What are the key properties of N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide?
N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide has a molecular weight of 568.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]benzamide is sourced from PubChem (CID 162656162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).