10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide

C45H51N7O5S — CID 166461253

IUPAC10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(CNC(=O)CCCCCCCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(O)N1
InChIInChI=1S/C45H51N7O5S/c1-27-25-47-40-39-31-18-19-32(49-33(31)20-22-36(39)58-42(40)44(56)48-27)30-15-10-12-28(24-30)26-46-37(53)17-9-7-5-3-4-6-8-13-29-14-11-16-34-41(29)51(2)45(57)52(34)35-21-23-38(54)50-43(35)55/h10-12,14-16,18-20,22,24,27,35,44,47-48,56H,3-9,13,17,21,23,25-26H2,1-2H3,(H,46,53)(H,50,54,55)/t27-,35?,44?/m1/s1
InChIKeyPLBLVHBPQRPZRV-XKXPTWOVSA-N
MW802.01 g/mol
LogP7.12
Rot. Bonds14

About 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide

10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide (PubChem CID 166461253) has the molecular formula C45H51N7O5S and a molecular weight of 802.01 g/mol. Its IUPAC name is 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide.

Molecular Properties

Compound Name10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide
PubChem CID166461253
Molecular FormulaC45H51N7O5S
Molecular Weight802.01 g/mol
Exact Mass801.37
IUPAC Name10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(CNC(=O)CCCCCCCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(O)N1
InChIInChI=1S/C45H51N7O5S/c1-27-25-47-40-39-31-18-19-32(49-33(31)20-22-36(39)58-42(40)44(56)48-27)30-15-10-12-28(24-30)26-46-37(53)17-9-7-5-3-4-6-8-13-29-14-11-16-34-41(29)51(2)45(57)52(34)35-21-23-38(54)50-43(35)55/h10-12,14-16,18-20,22,24,27,35,44,47-48,56H,3-9,13,17,21,23,25-26H2,1-2H3,(H,46,53)(H,50,54,55)/t27-,35?,44?/m1/s1
InChIKeyPLBLVHBPQRPZRV-XKXPTWOVSA-N
XLogP7.12
TPSA159.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 57.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide?
The IUPAC name of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide (CID 166461253) is 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide.
What is the SMILES notation for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide?
The canonical SMILES for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(CNC(=O)CCCCCCCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(O)N1.
What is the InChIKey of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide?
The InChIKey is PLBLVHBPQRPZRV-XKXPTWOVSA-N. The full InChI is InChI=1S/C45H51N7O5S/c1-27-25-47-40-39-31-18-19-32(49-33(31)20-22-36(39)58-42(40)44(56)48-27)30-15-10-12-28(24-30)26-46-37(53)17-9-7-5-3-4-6-8-13-29-14-11-16-34-41(29)51(2)45(57)52(34)35-21-23-38(54)50-43(35)55/h10-12,14-16,18-20,22,24,27,35,44,47-48,56H,3-9,13,17,21,23,25-26H2,1-2H3,(H,46,53)(H,50,54,55)/t27-,35?,44?/m1/s1.
What are the key properties of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide?
10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide has a molecular weight of 802.01 g/mol, XLogP of 7.12, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[[3-[(15R)-13-hydroxy-15-methyl-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]decanamide is sourced from PubChem (CID 166461253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).