2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid

C24H18F2N4O5 — CID 135453511

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H18F2N4O5/c25-13-3-11(4-14(26)8-13)15-5-12(16(24(34)35)9-20(31)32)6-17(21(15)33)23-29-18-2-1-10(22(27)28)7-19(18)30-23/h1-8,16,33H,9H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
InChIKeyZLNHFHLDTQEYRH-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.81
Rot. Bonds7

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135453511) has the molecular formula C24H18F2N4O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135453511
Molecular FormulaC24H18F2N4O5
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H18F2N4O5/c25-13-3-11(4-14(26)8-13)15-5-12(16(24(34)35)9-20(31)32)6-17(21(15)33)23-29-18-2-1-10(22(27)28)7-19(18)30-23/h1-8,16,33H,9H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
InChIKeyZLNHFHLDTQEYRH-UHFFFAOYSA-N
XLogP3.81
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid (CID 135453511) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is ZLNHFHLDTQEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5/c25-13-3-11(4-14(26)8-13)15-5-12(16(24(34)35)9-20(31)32)6-17(21(15)33)23-29-18-2-1-10(22(27)28)7-19(18)30-23/h1-8,16,33H,9H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 480.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).