3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H48N8O4S — CID 166461290

IUPAC3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CN7CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C45H48N8O4S/c1-26-24-46-40-39-32-10-11-33(48-34(32)12-14-37(39)58-42(40)44(56)47-26)29-6-8-30(9-7-29)52-22-16-27(17-23-52)25-51-20-18-28(19-21-51)31-4-3-5-35-41(31)50(2)45(57)53(35)36-13-15-38(54)49-43(36)55/h3-12,14,26-28,36,46H,13,15-25H2,1-2H3,(H,47,56)(H,49,54,55)/t26-,36?/m1/s1
InChIKeyXRBPFUJJHVODGA-IERCKHOLSA-N
MW797.00 g/mol
LogP6.39
Rot. Bonds6

About 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461290) has the molecular formula C45H48N8O4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166461290
Molecular FormulaC45H48N8O4S
Molecular Weight797.00 g/mol
Exact Mass796.35
IUPAC Name3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CN7CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)cc5)ccc4c23)C(=O)N1
InChIInChI=1S/C45H48N8O4S/c1-26-24-46-40-39-32-10-11-33(48-34(32)12-14-37(39)58-42(40)44(56)47-26)29-6-8-30(9-7-29)52-22-16-27(17-23-52)25-51-20-18-28(19-21-51)31-4-3-5-35-41(31)50(2)45(57)53(35)36-13-15-38(54)49-43(36)55/h3-12,14,26-28,36,46H,13,15-25H2,1-2H3,(H,47,56)(H,49,54,55)/t26-,36?/m1/s1
InChIKeyXRBPFUJJHVODGA-IERCKHOLSA-N
XLogP6.39
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461290) is 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC(CN7CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)cc5)ccc4c23)C(=O)N1.
What is the InChIKey of 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is XRBPFUJJHVODGA-IERCKHOLSA-N. The full InChI is InChI=1S/C45H48N8O4S/c1-26-24-46-40-39-32-10-11-33(48-34(32)12-14-37(39)58-42(40)44(56)47-26)29-6-8-30(9-7-29)52-22-16-27(17-23-52)25-51-20-18-28(19-21-51)31-4-3-5-35-41(31)50(2)45(57)53(35)36-13-15-38(54)49-43(36)55/h3-12,14,26-28,36,46H,13,15-25H2,1-2H3,(H,47,56)(H,49,54,55)/t26-,36?/m1/s1.
What are the key properties of 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 797.00 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).