5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid

C34H26Br2N6O8 — CID 156516738

IUPAC5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1ccc(Br)cc1C(=O)O)n2CCn1c(-c2ccc(Br)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H26Br2N6O8/c1-49-27-19(29(37)43)7-9-23-25(27)39-31(17-5-3-15(35)13-21(17)33(45)46)41(23)11-12-42-24-10-8-20(30(38)44)28(50-2)26(24)40-32(42)18-6-4-16(36)14-22(18)34(47)48/h3-10,13-14H,11-12H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyNDZCDLNFAYZEAX-UHFFFAOYSA-N
MW806.42 g/mol
LogP5.56
Rot. Bonds11

About 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid

5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid (PubChem CID 156516738) has the molecular formula C34H26Br2N6O8 and a molecular weight of 806.42 g/mol. Its IUPAC name is 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
PubChem CID156516738
Molecular FormulaC34H26Br2N6O8
Molecular Weight806.42 g/mol
Exact Mass804.02
IUPAC Name5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1ccc(Br)cc1C(=O)O)n2CCn1c(-c2ccc(Br)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H26Br2N6O8/c1-49-27-19(29(37)43)7-9-23-25(27)39-31(17-5-3-15(35)13-21(17)33(45)46)41(23)11-12-42-24-10-8-20(30(38)44)28(50-2)26(24)40-32(42)18-6-4-16(36)14-22(18)34(47)48/h3-10,13-14H,11-12H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyNDZCDLNFAYZEAX-UHFFFAOYSA-N
XLogP5.56
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.42
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(3,4-dichlorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4,5-dichlorobenzoic acid
CID 167377546
2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid
CID 156790464
2-[1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-4-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]-5-chloro-3-fluorobenzoic acid
CID 176689303
methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate
CID 156790452
6,17-dicarbamoyl-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylic acid
CID 171810860
6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid
CID 171810765
[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
2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazole-5-carboxamide
CID 166540614
dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate
CID 171810780
4-bromo-2-[(4-methoxyphenyl)methyl]benzamide
CID 68508127
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
3-[(4-bromo-2-methylphenyl)methyl]-2-methoxybenzamide
CID 160806024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid (CID 156516738) is 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid is COc1c(C(N)=O)ccc2c1nc(-c1ccc(Br)cc1C(=O)O)n2CCn1c(-c2ccc(Br)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21.
What is the InChIKey of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?
The InChIKey is NDZCDLNFAYZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Br2N6O8/c1-49-27-19(29(37)43)7-9-23-25(27)39-31(17-5-3-15(35)13-21(17)33(45)46)41(23)11-12-42-24-10-8-20(30(38)44)28(50-2)26(24)40-32(42)18-6-4-16(36)14-22(18)34(47)48/h3-10,13-14H,11-12H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48).
What are the key properties of 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid?
5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid has a molecular weight of 806.42 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 156516738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).