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

C28H28N4O6 — CID 10229591

IUPAC2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(C(C)C)ccc3OC)c1O)N=2
InChIInChI=1S/C28H28N4O6/c1-13(2)14-5-7-23(38-3)18(8-14)19-9-16(17(28(36)37)12-24(33)34)10-20(25(19)35)27-31-21-6-4-15(26(29)30)11-22(21)32-27/h4-11,13,17,27,35H,12H2,1-3H3,(H3,29,30)(H,33,34)(H,36,37)
InChIKeyIMKNVDNCXFDBND-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.07
Rot. Bonds9

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

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid (PubChem CID 10229591) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid
PubChem CID10229591
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(C(C)C)ccc3OC)c1O)N=2
InChIInChI=1S/C28H28N4O6/c1-13(2)14-5-7-23(38-3)18(8-14)19-9-16(17(28(36)37)12-24(33)34)10-20(25(19)35)27-31-21-6-4-15(26(29)30)11-22(21)32-27/h4-11,13,17,27,35H,12H2,1-3H3,(H3,29,30)(H,33,34)(H,36,37)
InChIKeyIMKNVDNCXFDBND-UHFFFAOYSA-N
XLogP3.07
TPSA178.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate
CID 6398385
(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 6419216
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 10117362
(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 6419214
2,4-Diamino-2,6-bis(2-methoxyphenyl)quinazoline-6-carboxylic acid
CID 69175057
(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate
CID 6398367
(2R)-2-[3-(2-aminophenyl)-5-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
CID 6419215
2-[3-(2-aminophenyl)-5-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
CID 10115419
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(3,4-dimethylphenyl)-4-hydroxyphenyl]butanedioic acid
CID 10116225
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 10116332
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid
CID 10142694
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(3-methoxyphenyl)phenyl]butanedioic acid
CID 10183924

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid (CID 10229591) is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(C(C)C)ccc3OC)c1O)N=2.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid?
The InChIKey is IMKNVDNCXFDBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-13(2)14-5-7-23(38-3)18(8-14)19-9-16(17(28(36)37)12-24(33)34)10-20(25(19)35)27-31-21-6-4-15(26(29)30)11-22(21)32-27/h4-11,13,17,27,35H,12H2,1-3H3,(H3,29,30)(H,33,34)(H,36,37).
What are the key properties of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid has a molecular weight of 516.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 10229591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).