2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid

C34H26F2N6O8 — CID 156790464

IUPAC2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1c(F)cccc1C(=O)O)n2CCn1c(-c2c(F)cccc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H26F2N6O8/c1-49-27-17(29(37)43)9-11-21-25(27)39-31(23-15(33(45)46)5-3-7-19(23)35)41(21)13-14-42-22-12-10-18(30(38)44)28(50-2)26(22)40-32(42)24-16(34(47)48)6-4-8-20(24)36/h3-12H,13-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyONFYYRCIAGRVDF-UHFFFAOYSA-N
MW684.61 g/mol
LogP4.31
Rot. Bonds11

About 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid

2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid (PubChem CID 156790464) has the molecular formula C34H26F2N6O8 and a molecular weight of 684.61 g/mol. Its IUPAC name is 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid
PubChem CID156790464
Molecular FormulaC34H26F2N6O8
Molecular Weight684.61 g/mol
Exact Mass684.18
IUPAC Name2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1c(F)cccc1C(=O)O)n2CCn1c(-c2c(F)cccc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H26F2N6O8/c1-49-27-17(29(37)43)9-11-21-25(27)39-31(23-15(33(45)46)5-3-7-19(23)35)41(21)13-14-42-22-12-10-18(30(38)44)28(50-2)26(22)40-32(42)24-16(34(47)48)6-4-8-20(24)36/h3-12H,13-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyONFYYRCIAGRVDF-UHFFFAOYSA-N
XLogP4.31
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.61
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
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
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
[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
1-[2-[5-carbamoyl-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazol-1-yl]ethyl]-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazole-5-carboxamide
CID 156790450
[2-[[4-carbamoyl-N-[2-[2-(2-dihydroxyphosphanyl-6-fluorophenyl)-5-formyl-4-methoxybenzimidazol-1-yl]ethyl]-3-methoxy-2-(methylideneamino)anilino]methyl]-3-fluorophenyl]phosphonous acid
CID 166540572
7-methoxy-2,3-dimethylindazole-6-carboxylic acid
CID 117110319
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-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid?
The IUPAC name of 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) is 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid is COc1c(C(N)=O)ccc2c1nc(-c1c(F)cccc1C(=O)O)n2CCn1c(-c2c(F)cccc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21.
What is the InChIKey of 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid?
The InChIKey is ONFYYRCIAGRVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N6O8/c1-49-27-17(29(37)43)9-11-21-25(27)39-31(23-15(33(45)46)5-3-7-19(23)35)41(21)13-14-42-22-12-10-18(30(38)44)28(50-2)26(22)40-32(42)24-16(34(47)48)6-4-8-20(24)36/h3-12H,13-14H2,1-2H3,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48).
What are the key properties of 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid?
2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid has a molecular weight of 684.61 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-6-fluorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 156790464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).