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

C25H22N4O6 — CID 135453508

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)[nH]c2c1
InChIInChI=1S/C25H22N4O6/c26-23(27)12-5-6-19-20(9-12)29-24(28-19)18-8-14(16(25(34)35)10-21(31)32)7-17(22(18)33)15-4-2-1-3-13(15)11-30/h1-9,16,30,33H,10-11H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
InChIKeyBUBSNNUJBMVCTO-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.02
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid (PubChem CID 135453508) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
PubChem CID135453508
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)[nH]c2c1
InChIInChI=1S/C25H22N4O6/c26-23(27)12-5-6-19-20(9-12)29-24(28-19)18-8-14(16(25(34)35)10-21(31)32)7-17(22(18)33)15-4-2-1-3-13(15)11-30/h1-9,16,30,33H,10-11H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
InChIKeyBUBSNNUJBMVCTO-UHFFFAOYSA-N
XLogP3.02
TPSA193.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 53.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid (CID 135453508) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid?
The InChIKey is BUBSNNUJBMVCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c26-23(27)12-5-6-19-20(9-12)29-24(28-19)18-8-14(16(25(34)35)10-21(31)32)7-17(22(18)33)15-4-2-1-3-13(15)11-30/h1-9,16,30,33H,10-11H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid has a molecular weight of 474.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid is sourced from PubChem (CID 135453508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).