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

C27H26N4O5 — CID 135559112

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1
InChIInChI=1S/C27H26N4O5/c1-13(2)14-4-3-5-15(8-14)18-9-17(19(27(35)36)12-23(32)33)10-20(24(18)34)26-30-21-7-6-16(25(28)29)11-22(21)31-26/h3-11,13,19,34H,12H2,1-2H3,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyMHTDJBUJRHPIOY-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.65
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid (PubChem CID 135559112) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid
PubChem CID135559112
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1
InChIInChI=1S/C27H26N4O5/c1-13(2)14-4-3-5-15(8-14)18-9-17(19(27(35)36)12-23(32)33)10-20(24(18)34)26-30-21-7-6-16(25(28)29)11-22(21)31-26/h3-11,13,19,34H,12H2,1-2H3,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyMHTDJBUJRHPIOY-UHFFFAOYSA-N
XLogP4.65
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 54.65
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-propan-2-ylphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid (CID 135559112) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid?
The InChIKey is MHTDJBUJRHPIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-13(2)14-4-3-5-15(8-14)18-9-17(19(27(35)36)12-23(32)33)10-20(24(18)34)26-30-21-7-6-16(25(28)29)11-22(21)31-26/h3-11,13,19,34H,12H2,1-2H3,(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-(3-propan-2-ylphenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-propan-2-ylphenyl)phenyl]butanedioic acid has a molecular weight of 486.53 g/mol, XLogP of 4.65, 8 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-propan-2-ylphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135559112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).