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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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).