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

C23H19N5O5 — CID 135559126

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)[nH]c2c1
InChIInChI=1S/C23H19N5O5/c24-21(25)11-3-4-17-18(8-11)28-22(27-17)16-7-13(15(23(32)33)9-19(29)30)6-14(20(16)31)12-2-1-5-26-10-12/h1-8,10,15,31H,9H2,(H3,24,25)(H,27,28)(H,29,30)(H,32,33)
InChIKeyMURBWCHGWQNSHJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.92
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid (PubChem CID 135559126) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid
PubChem CID135559126
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)[nH]c2c1
InChIInChI=1S/C23H19N5O5/c24-21(25)11-3-4-17-18(8-11)28-22(27-17)16-7-13(15(23(32)33)9-19(29)30)6-14(20(16)31)12-2-1-5-26-10-12/h1-8,10,15,31H,9H2,(H3,24,25)(H,27,28)(H,29,30)(H,32,33)
InChIKeyMURBWCHGWQNSHJ-UHFFFAOYSA-N
XLogP2.92
TPSA186.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 52.92
H-Bond Donors ≤ 56
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-pyridin-3-ylphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid (CID 135559126) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid?
The InChIKey is MURBWCHGWQNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c24-21(25)11-3-4-17-18(8-11)28-22(27-17)16-7-13(15(23(32)33)9-19(29)30)6-14(20(16)31)12-2-1-5-26-10-12/h1-8,10,15,31H,9H2,(H3,24,25)(H,27,28)(H,29,30)(H,32,33).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-pyridin-3-ylphenyl]butanedioic acid has a molecular weight of 445.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 6 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-pyridin-3-ylphenyl]butanedioic acid is sourced from PubChem (CID 135559126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).