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

C26H24N4O5 — CID 10116225

IUPAC2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccc(C)c(C)c3)c1O)N=2
InChIInChI=1S/C26H24N4O5/c1-12-3-4-14(7-13(12)2)17-8-16(18(26(34)35)11-22(31)32)9-19(23(17)33)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h3-10,18,25,33H,11H2,1-2H3,(H3,27,28)(H,31,32)(H,34,35)
InChIKeyCLDUFIFLXVWZSI-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.55
Rot. Bonds7

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

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 10116225) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID10116225
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccc(C)c(C)c3)c1O)N=2
InChIInChI=1S/C26H24N4O5/c1-12-3-4-14(7-13(12)2)17-8-16(18(26(34)35)11-22(31)32)9-19(23(17)33)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h3-10,18,25,33H,11H2,1-2H3,(H3,27,28)(H,31,32)(H,34,35)
InChIKeyCLDUFIFLXVWZSI-UHFFFAOYSA-N
XLogP2.55
TPSA169.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid (CID 10116225) is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccc(C)c(C)c3)c1O)N=2.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is CLDUFIFLXVWZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-12-3-4-14(7-13(12)2)17-8-16(18(26(34)35)11-22(31)32)9-19(23(17)33)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h3-10,18,25,33H,11H2,1-2H3,(H3,27,28)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 472.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 10116225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).