2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide

C48H51N7O9S — CID 166461270

IUPAC2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(C#CCCNC(=O)COCCOCCOCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C48H51N7O9S/c1-30-28-50-44-43-34-10-11-35(52-36(34)12-15-40(43)65-45(44)47(59)51-30)33-8-5-7-31(26-33)6-3-4-18-49-42(57)29-64-25-24-63-23-22-62-21-20-61-19-17-32-9-13-37-39(27-32)54(2)48(60)55(37)38-14-16-41(56)53-46(38)58/h5,7-13,15,26-27,30,38,50H,4,14,16-25,28-29H2,1-2H3,(H,49,57)(H,51,59)(H,53,56,58)/t30-,38?/m1/s1
InChIKeyPGGBBZOXZDWKLX-VNNZMUOVSA-N
MW902.04 g/mol
LogP4.46
Rot. Bonds18

About 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide (PubChem CID 166461270) has the molecular formula C48H51N7O9S and a molecular weight of 902.04 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide
PubChem CID166461270
Molecular FormulaC48H51N7O9S
Molecular Weight902.04 g/mol
Exact Mass901.35
IUPAC Name2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(C#CCCNC(=O)COCCOCCOCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C48H51N7O9S/c1-30-28-50-44-43-34-10-11-35(52-36(34)12-15-40(43)65-45(44)47(59)51-30)33-8-5-7-31(26-33)6-3-4-18-49-42(57)29-64-25-24-63-23-22-62-21-20-61-19-17-32-9-13-37-39(27-32)54(2)48(60)55(37)38-14-16-41(56)53-46(38)58/h5,7-13,15,26-27,30,38,50H,4,14,16-25,28-29H2,1-2H3,(H,49,57)(H,51,59)(H,53,56,58)/t30-,38?/m1/s1
InChIKeyPGGBBZOXZDWKLX-VNNZMUOVSA-N
XLogP4.46
TPSA193.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.04
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide (CID 166461270) is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(C#CCCNC(=O)COCCOCCOCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1.
What is the InChIKey of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide?
The InChIKey is PGGBBZOXZDWKLX-VNNZMUOVSA-N. The full InChI is InChI=1S/C48H51N7O9S/c1-30-28-50-44-43-34-10-11-35(52-36(34)12-15-40(43)65-45(44)47(59)51-30)33-8-5-7-31(26-33)6-3-4-18-49-42(57)29-64-25-24-63-23-22-62-21-20-61-19-17-32-9-13-37-39(27-32)54(2)48(60)55(37)38-14-16-41(56)53-46(38)58/h5,7-13,15,26-27,30,38,50H,4,14,16-25,28-29H2,1-2H3,(H,49,57)(H,51,59)(H,53,56,58)/t30-,38?/m1/s1.
What are the key properties of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide?
2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide has a molecular weight of 902.04 g/mol, XLogP of 4.46, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]but-3-ynyl]acetamide is sourced from PubChem (CID 166461270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).