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

C24H17Cl3N4O5 — CID 135559118

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)[nH]c2c1
InChIInChI=1S/C24H17Cl3N4O5/c25-11-6-13(20(27)16(26)7-11)14-3-10(12(24(35)36)8-19(32)33)4-15(21(14)34)23-30-17-2-1-9(22(28)29)5-18(17)31-23/h1-7,12,34H,8H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZRDAQBSVCRLNEI-UHFFFAOYSA-N
MW547.78 g/mol
LogP5.49
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid (PubChem CID 135559118) has the molecular formula C24H17Cl3N4O5 and a molecular weight of 547.78 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid
PubChem CID135559118
Molecular FormulaC24H17Cl3N4O5
Molecular Weight547.78 g/mol
Exact Mass546.03
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)[nH]c2c1
InChIInChI=1S/C24H17Cl3N4O5/c25-11-6-13(20(27)16(26)7-11)14-3-10(12(24(35)36)8-19(32)33)4-15(21(14)34)23-30-17-2-1-9(22(28)29)5-18(17)31-23/h1-7,12,34H,8H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZRDAQBSVCRLNEI-UHFFFAOYSA-N
XLogP5.49
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid (CID 135559118) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid?
The InChIKey is ZRDAQBSVCRLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O5/c25-11-6-13(20(27)16(26)7-11)14-3-10(12(24(35)36)8-19(32)33)4-15(21(14)34)23-30-17-2-1-9(22(28)29)5-18(17)31-23/h1-7,12,34H,8H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2,3,5-trichlorophenyl)phenyl]butanedioic acid has a molecular weight of 547.78 g/mol, XLogP of 5.49, 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-(2,3,5-trichlorophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135559118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).