8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide

C43H45N7O5S — CID 166461371

IUPAC8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(CNC(=O)CCCCCCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C43H45N7O5S/c1-25-23-45-39-38-29-15-16-30(47-31(29)17-20-35(38)56-40(39)42(54)46-25)28-13-10-27(11-14-28)24-44-36(51)9-7-5-3-4-6-8-26-12-18-32-34(22-26)49(2)43(55)50(32)33-19-21-37(52)48-41(33)53/h10-18,20,22,25,33,45H,3-9,19,21,23-24H2,1-2H3,(H,44,51)(H,46,54)(H,48,52,53)/t25-,33?/m1/s1
InChIKeyJZKYBICSRVYXOZ-NHYGQJMQSA-N
MW771.94 g/mol
LogP6.49
Rot. Bonds12

About 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide

8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide (PubChem CID 166461371) has the molecular formula C43H45N7O5S and a molecular weight of 771.94 g/mol. Its IUPAC name is 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide.

Molecular Properties

Compound Name8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide
PubChem CID166461371
Molecular FormulaC43H45N7O5S
Molecular Weight771.94 g/mol
Exact Mass771.32
IUPAC Name8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(CNC(=O)CCCCCCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C43H45N7O5S/c1-25-23-45-39-38-29-15-16-30(47-31(29)17-20-35(38)56-40(39)42(54)46-25)28-13-10-27(11-14-28)24-44-36(51)9-7-5-3-4-6-8-26-12-18-32-34(22-26)49(2)43(55)50(32)33-19-21-37(52)48-41(33)53/h10-18,20,22,25,33,45H,3-9,19,21,23-24H2,1-2H3,(H,44,51)(H,46,54)(H,48,52,53)/t25-,33?/m1/s1
InChIKeyJZKYBICSRVYXOZ-NHYGQJMQSA-N
XLogP6.49
TPSA156.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.94
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide?
The IUPAC name of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide (CID 166461371) is 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide.
What is the SMILES notation for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide?
The canonical SMILES for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(CNC(=O)CCCCCCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1.
What is the InChIKey of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide?
The InChIKey is JZKYBICSRVYXOZ-NHYGQJMQSA-N. The full InChI is InChI=1S/C43H45N7O5S/c1-25-23-45-39-38-29-15-16-30(47-31(29)17-20-35(38)56-40(39)42(54)46-25)28-13-10-27(11-14-28)24-44-36(51)9-7-5-3-4-6-8-26-12-18-32-34(22-26)49(2)43(55)50(32)33-19-21-37(52)48-41(33)53/h10-18,20,22,25,33,45H,3-9,19,21,23-24H2,1-2H3,(H,44,51)(H,46,54)(H,48,52,53)/t25-,33?/m1/s1.
What are the key properties of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide?
8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide has a molecular weight of 771.94 g/mol, XLogP of 6.49, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-N-[[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]methyl]octanamide is sourced from PubChem (CID 166461371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).