[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate

C36H30Br2N6O8 — CID 175814708

IUPAC[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate
SMILESCOc1c(C(N)=O)ccc2c1nc(OC(=O)c1cccc(Br)c1C)n2CCn1c(OC(=O)c2cccc(Br)c2C)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C36H30Br2N6O8/c1-17-19(7-5-9-23(17)37)33(47)51-35-41-27-25(13-11-21(31(39)45)29(27)49-3)43(35)15-16-44-26-14-12-22(32(40)46)30(50-4)28(26)42-36(44)52-34(48)20-8-6-10-24(38)18(20)2/h5-14H,15-16H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyHOFAIZGYURLEQR-UHFFFAOYSA-N
MW834.48 g/mol
LogP5.88
Rot. Bonds11

About [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate

[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate (PubChem CID 175814708) has the molecular formula C36H30Br2N6O8 and a molecular weight of 834.48 g/mol. Its IUPAC name is [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate.

Molecular Properties

Compound Name[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate
PubChem CID175814708
Molecular FormulaC36H30Br2N6O8
Molecular Weight834.48 g/mol
Exact Mass832.05
IUPAC Name[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate
SMILESCOc1c(C(N)=O)ccc2c1nc(OC(=O)c1cccc(Br)c1C)n2CCn1c(OC(=O)c2cccc(Br)c2C)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C36H30Br2N6O8/c1-17-19(7-5-9-23(17)37)33(47)51-35-41-27-25(13-11-21(31(39)45)29(27)49-3)43(35)15-16-44-26-14-12-22(32(40)46)30(50-4)28(26)42-36(44)52-34(48)20-8-6-10-24(38)18(20)2/h5-14H,15-16H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyHOFAIZGYURLEQR-UHFFFAOYSA-N
XLogP5.88
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.48
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate?
The IUPAC name of [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate (CID 175814708) is [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate.
What is the SMILES notation for [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate?
The canonical SMILES for [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate is COc1c(C(N)=O)ccc2c1nc(OC(=O)c1cccc(Br)c1C)n2CCn1c(OC(=O)c2cccc(Br)c2C)nc2c(OC)c(C(N)=O)ccc21.
What is the InChIKey of [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate?
The InChIKey is HOFAIZGYURLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Br2N6O8/c1-17-19(7-5-9-23(17)37)33(47)51-35-41-27-25(13-11-21(31(39)45)29(27)49-3)43(35)15-16-44-26-14-12-22(32(40)46)30(50-4)28(26)42-36(44)52-34(48)20-8-6-10-24(38)18(20)2/h5-14H,15-16H2,1-4H3,(H2,39,45)(H2,40,46).
What are the key properties of [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate?
[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate has a molecular weight of 834.48 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate is sourced from PubChem (CID 175814708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).