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

C25H20N4O8 — CID 135543055

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(=O)O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C25H20N4O8/c26-22(27)10-1-3-17-18(8-10)29-23(28-17)16-7-12(13(25(36)37)9-20(31)32)6-15(21(16)33)14-5-11(24(34)35)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)(H,36,37)
InChIKeyZZCIJHILHXIOSB-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.93
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135543055) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135543055
Molecular FormulaC25H20N4O8
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(=O)O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C25H20N4O8/c26-22(27)10-1-3-17-18(8-10)29-23(28-17)16-7-12(13(25(36)37)9-20(31)32)6-15(21(16)33)14-5-11(24(34)35)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)(H,36,37)
InChIKeyZZCIJHILHXIOSB-UHFFFAOYSA-N
XLogP2.93
TPSA230.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 52.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135543055) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(=O)O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is ZZCIJHILHXIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O8/c26-22(27)10-1-3-17-18(8-10)29-23(28-17)16-7-12(13(25(36)37)9-20(31)32)6-15(21(16)33)14-5-11(24(34)35)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 504.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carboxy-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135543055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).