3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide

C56H68N6O13S — CID 160884814

IUPAC3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)NCCCCCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C56H68N6O13S/c1-6-27-72-40-31-41(73-28-15-14-26-59(2)3)33-42(32-40)75-49-34-47-46(60(4)56(69)61(47)5)30-38(49)36-76(70,71)43-20-16-18-37(29-43)52(65)57-25-13-11-9-7-8-10-12-19-39(63)35-74-48-22-17-21-44-51(48)55(68)62(54(44)67)45-23-24-50(64)58-53(45)66/h16-18,20-22,29-34,45H,6-15,19,23-28,35-36H2,1-5H3,(H,57,65)(H,58,64,66)
InChIKeySNMQAABKADTJBF-UHFFFAOYSA-N
MW1065.26 g/mol
LogP7.05
Rot. Bonds29

About 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide

3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide (PubChem CID 160884814) has the molecular formula C56H68N6O13S and a molecular weight of 1065.26 g/mol. Its IUPAC name is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide.

Molecular Properties

Compound Name3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide
PubChem CID160884814
Molecular FormulaC56H68N6O13S
Molecular Weight1065.26 g/mol
Exact Mass1064.46
IUPAC Name3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)NCCCCCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C56H68N6O13S/c1-6-27-72-40-31-41(73-28-15-14-26-59(2)3)33-42(32-40)75-49-34-47-46(60(4)56(69)61(47)5)30-38(49)36-76(70,71)43-20-16-18-37(29-43)52(65)57-25-13-11-9-7-8-10-12-19-39(63)35-74-48-22-17-21-44-51(48)55(68)62(54(44)67)45-23-24-50(64)58-53(45)66/h16-18,20-22,29-34,45H,6-15,19,23-28,35-36H2,1-5H3,(H,57,65)(H,58,64,66)
InChIKeySNMQAABKADTJBF-UHFFFAOYSA-N
XLogP7.05
TPSA230.95 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.26
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide?
The IUPAC name of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide (CID 160884814) is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide.
What is the SMILES notation for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide?
The canonical SMILES for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide is CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)NCCCCCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide?
The InChIKey is SNMQAABKADTJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N6O13S/c1-6-27-72-40-31-41(73-28-15-14-26-59(2)3)33-42(32-40)75-49-34-47-46(60(4)56(69)61(47)5)30-38(49)36-76(70,71)43-20-16-18-37(29-43)52(65)57-25-13-11-9-7-8-10-12-19-39(63)35-74-48-22-17-21-44-51(48)55(68)62(54(44)67)45-23-24-50(64)58-53(45)66/h16-18,20-22,29-34,45H,6-15,19,23-28,35-36H2,1-5H3,(H,57,65)(H,58,64,66).
What are the key properties of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide?
3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide has a molecular weight of 1065.26 g/mol, XLogP of 7.05, 29 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]benzamide is sourced from PubChem (CID 160884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).