2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid

C25H22N4O5 — CID 135532848

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H22N4O5/c1-12-3-2-4-13(7-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyWNBXSHDGFJUTNR-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.84
Rot. Bonds7

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid (PubChem CID 135532848) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid
PubChem CID135532848
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H22N4O5/c1-12-3-2-4-13(7-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyWNBXSHDGFJUTNR-UHFFFAOYSA-N
XLogP3.84
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 53.84
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)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid (CID 135532848) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid?
The InChIKey is WNBXSHDGFJUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-12-3-2-4-13(7-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid has a molecular weight of 458.47 g/mol, XLogP of 3.84, 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)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135532848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).