N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide

C31H30N6O6 — CID 162660382

IUPACN-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C31H30N6O6/c32-21-7-1-2-8-22(21)35-28(40)18-11-13-19(14-12-18)34-25(38)10-3-4-17-33-23-9-5-6-20-27(23)31(43)37(30(20)42)24-15-16-26(39)36-29(24)41/h1-2,5-9,11-14,24,33H,3-4,10,15-17,32H2,(H,34,38)(H,35,40)(H,36,39,41)
InChIKeyCDVJLYDZKYPQJI-UHFFFAOYSA-N
MW582.62 g/mol
LogP3.14
Rot. Bonds10

About N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide

N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide (PubChem CID 162660382) has the molecular formula C31H30N6O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide
PubChem CID162660382
Molecular FormulaC31H30N6O6
Molecular Weight582.62 g/mol
Exact Mass582.22
IUPAC NameN-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C31H30N6O6/c32-21-7-1-2-8-22(21)35-28(40)18-11-13-19(14-12-18)34-25(38)10-3-4-17-33-23-9-5-6-20-27(23)31(43)37(30(20)42)24-15-16-26(39)36-29(24)41/h1-2,5-9,11-14,24,33H,3-4,10,15-17,32H2,(H,34,38)(H,35,40)(H,36,39,41)
InChIKeyCDVJLYDZKYPQJI-UHFFFAOYSA-N
XLogP3.14
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 53.14
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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide (CID 162660382) is N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide?
The InChIKey is CDVJLYDZKYPQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O6/c32-21-7-1-2-8-22(21)35-28(40)18-11-13-19(14-12-18)34-25(38)10-3-4-17-33-23-9-5-6-20-27(23)31(43)37(30(20)42)24-15-16-26(39)36-29(24)41/h1-2,5-9,11-14,24,33H,3-4,10,15-17,32H2,(H,34,38)(H,35,40)(H,36,39,41).
What are the key properties of N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide?
N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide has a molecular weight of 582.62 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]benzamide is sourced from PubChem (CID 162660382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).