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

C24H21N5O5 — CID 135559108

IUPAC2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H21N5O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyIIMYBQWIPLDUKU-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.11
Rot. Bonds7

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

2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135559108) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135559108
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H21N5O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyIIMYBQWIPLDUKU-UHFFFAOYSA-N
XLogP3.11
TPSA199.40 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 53.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxyphenyl]butanedioic acid
CID 135415880
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
CID 135430914
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450117
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2,4-dichloro-6-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450152
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450153
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453491
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135559108) is 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is IIMYBQWIPLDUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 459.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135559108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).