2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide

C50H57N7O9S — CID 170267609

IUPAC2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C6CCC(NC(=O)COCCOCCOCCOCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C50H57N7O9S/c1-30-28-51-45-44-36-14-15-37(54-38(36)16-18-41(44)67-47(45)49(61)52-30)33-8-6-31(7-9-33)32-10-12-35(13-11-32)53-43(59)29-66-27-26-65-25-24-64-23-22-63-21-20-34-4-3-5-39-46(34)56(2)50(62)57(39)40-17-19-42(58)55-48(40)60/h3-9,14-16,18,30,32,35,40,51H,10-13,17,19-29H2,1-2H3,(H,52,61)(H,53,59)(H,55,58,60)/t30-,32?,35?,40?/m1/s1
InChIKeyXKYFMCVIZHGGFK-QSPZUTDXSA-N
MW932.11 g/mol
LogP5.74
Rot. Bonds18

About 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide (PubChem CID 170267609) has the molecular formula C50H57N7O9S and a molecular weight of 932.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide
PubChem CID170267609
Molecular FormulaC50H57N7O9S
Molecular Weight932.11 g/mol
Exact Mass931.39
IUPAC Name2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C6CCC(NC(=O)COCCOCCOCCOCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C50H57N7O9S/c1-30-28-51-45-44-36-14-15-37(54-38(36)16-18-41(44)67-47(45)49(61)52-30)33-8-6-31(7-9-33)32-10-12-35(13-11-32)53-43(59)29-66-27-26-65-25-24-64-23-22-63-21-20-34-4-3-5-39-46(34)56(2)50(62)57(39)40-17-19-42(58)55-48(40)60/h3-9,14-16,18,30,32,35,40,51H,10-13,17,19-29H2,1-2H3,(H,52,61)(H,53,59)(H,55,58,60)/t30-,32?,35?,40?/m1/s1
InChIKeyXKYFMCVIZHGGFK-QSPZUTDXSA-N
XLogP5.74
TPSA193.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.11
LogP ≤ 55.74
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'}

Analyze 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]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-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide (CID 170267609) is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C6CCC(NC(=O)COCCOCCOCCOCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1.
What is the InChIKey of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide?
The InChIKey is XKYFMCVIZHGGFK-QSPZUTDXSA-N. The full InChI is InChI=1S/C50H57N7O9S/c1-30-28-51-45-44-36-14-15-37(54-38(36)16-18-41(44)67-47(45)49(61)52-30)33-8-6-31(7-9-33)32-10-12-35(13-11-32)53-43(59)29-66-27-26-65-25-24-64-23-22-63-21-20-34-4-3-5-39-46(34)56(2)50(62)57(39)40-17-19-42(58)55-48(40)60/h3-9,14-16,18,30,32,35,40,51H,10-13,17,19-29H2,1-2H3,(H,52,61)(H,53,59)(H,55,58,60)/t30-,32?,35?,40?/m1/s1.
What are the key properties of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide?
2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide has a molecular weight of 932.11 g/mol, XLogP of 5.74, 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-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-[(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]cyclohexyl]acetamide is sourced from PubChem (CID 170267609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).