N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide

C54H66N8O13S — CID 138734393

IUPACN-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCCCCCN(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(C)=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C54H66N8O13S/c1-7-27-72-37-30-38(73-28-15-14-25-58(3)4)32-39(31-37)74-47-34-45-44(59(5)54(69)60(45)6)33-42(47)57-76(70,71)40-19-16-18-36(29-40)50(65)55-24-12-10-8-9-11-13-26-61(35(2)63)75-46-21-17-20-41-49(46)53(68)62(52(41)67)43-22-23-48(64)56-51(43)66/h16-21,29-34,43,57H,7-15,22-28H2,1-6H3,(H,55,65)(H,56,64,66)
InChIKeyMNSVUKVMEGXWCT-UHFFFAOYSA-N
MW1067.23 g/mol
LogP6.29
Rot. Bonds27

About N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide

N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide (PubChem CID 138734393) has the molecular formula C54H66N8O13S and a molecular weight of 1067.23 g/mol. Its IUPAC name is N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide
PubChem CID138734393
Molecular FormulaC54H66N8O13S
Molecular Weight1067.23 g/mol
Exact Mass1066.45
IUPAC NameN-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCCCCCN(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(C)=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C54H66N8O13S/c1-7-27-72-37-30-38(73-28-15-14-25-58(3)4)32-39(31-37)74-47-34-45-44(59(5)54(69)60(45)6)33-42(47)57-76(70,71)40-19-16-18-36(29-40)50(65)55-24-12-10-8-9-11-13-26-61(35(2)63)75-46-21-17-20-41-49(46)53(68)62(52(41)67)43-22-23-48(64)56-51(43)66/h16-21,29-34,43,57H,7-15,22-28H2,1-6H3,(H,55,65)(H,56,64,66)
InChIKeyMNSVUKVMEGXWCT-UHFFFAOYSA-N
XLogP6.29
TPSA246.22 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.23
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide?
The IUPAC name of N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide (CID 138734393) is N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide.
What is the SMILES notation for N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide?
The canonical SMILES for N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide is CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCCCCCCCN(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(C)=O)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide?
The InChIKey is MNSVUKVMEGXWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N8O13S/c1-7-27-72-37-30-38(73-28-15-14-25-58(3)4)32-39(31-37)74-47-34-45-44(59(5)54(69)60(45)6)33-42(47)57-76(70,71)40-19-16-18-36(29-40)50(65)55-24-12-10-8-9-11-13-26-61(35(2)63)75-46-21-17-20-41-49(46)53(68)62(52(41)67)43-22-23-48(64)56-51(43)66/h16-21,29-34,43,57H,7-15,22-28H2,1-6H3,(H,55,65)(H,56,64,66).
What are the key properties of N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide?
N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide has a molecular weight of 1067.23 g/mol, XLogP of 6.29, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide is sourced from PubChem (CID 138734393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).