N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C34H34F3IN6O6 — CID 162504197

IUPACN-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C34H34F3IN6O6/c35-24-9-8-22(30(29(24)37)41-26-10-5-19(38)17-25(26)36)31(46)43-50-16-4-14-39-13-2-1-3-15-40-20-6-7-21-23(18-20)34(49)44(33(21)48)27-11-12-28(45)42-32(27)47/h5-10,17-18,27,39-41H,1-4,11-16H2,(H,43,46)(H,42,45,47)
InChIKeyLFUHJJGXFKMZGD-UHFFFAOYSA-N
MW806.58 g/mol
LogP4.78
Rot. Bonds16

About N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 162504197) has the molecular formula C34H34F3IN6O6 and a molecular weight of 806.58 g/mol. Its IUPAC name is N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID162504197
Molecular FormulaC34H34F3IN6O6
Molecular Weight806.58 g/mol
Exact Mass806.15
IUPAC NameN-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C34H34F3IN6O6/c35-24-9-8-22(30(29(24)37)41-26-10-5-19(38)17-25(26)36)31(46)43-50-16-4-14-39-13-2-1-3-15-40-20-6-7-21-23(18-20)34(49)44(33(21)48)27-11-12-28(45)42-32(27)47/h5-10,17-18,27,39-41H,1-4,11-16H2,(H,43,46)(H,42,45,47)
InChIKeyLFUHJJGXFKMZGD-UHFFFAOYSA-N
XLogP4.78
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.58
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 162504197) is N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3ccc(NCCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is LFUHJJGXFKMZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3IN6O6/c35-24-9-8-22(30(29(24)37)41-26-10-5-19(38)17-25(26)36)31(46)43-50-16-4-14-39-13-2-1-3-15-40-20-6-7-21-23(18-20)34(49)44(33(21)48)27-11-12-28(45)42-32(27)47/h5-10,17-18,27,39-41H,1-4,11-16H2,(H,43,46)(H,42,45,47).
What are the key properties of N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 806.58 g/mol, XLogP of 4.78, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 162504197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).