2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid

C25H22N4O6 — CID 10116332

IUPAC2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccccc3OC)c1O)N=2
InChIInChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)
InChIKeyMSUOCDQECKVGKY-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.95
Rot. Bonds8

About 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid (PubChem CID 10116332) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
PubChem CID10116332
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccccc3OC)c1O)N=2
InChIInChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)
InChIKeyMSUOCDQECKVGKY-UHFFFAOYSA-N
XLogP1.95
TPSA178.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid (CID 10116332) is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3ccccc3OC)c1O)N=2.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid?
The InChIKey is MSUOCDQECKVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid has a molecular weight of 474.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 10116332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).