3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid

C21H23N5O4 — CID 19921294

IUPAC3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CCOC)cc1
InChIInChI=1S/C21H23N5O4/c1-30-11-10-26-17-7-6-15(21(29)24-9-8-18(27)28)12-16(17)25-20(26)14-4-2-13(3-5-14)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23)(H,24,29)(H,27,28)
InChIKeyXZOLXQSTHURDLM-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.84
Rot. Bonds9

About 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 19921294) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID19921294
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CCOC)cc1
InChIInChI=1S/C21H23N5O4/c1-30-11-10-26-17-7-6-15(21(29)24-9-8-18(27)28)12-16(17)25-20(26)14-4-2-13(3-5-14)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23)(H,24,29)(H,27,28)
InChIKeyXZOLXQSTHURDLM-UHFFFAOYSA-N
XLogP1.84
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.84
H-Bond Donors ≤ 54
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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Related Compounds

3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921230
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
CID 19921435
3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
CID 135548446
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 19921294) is 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CCOC)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is XZOLXQSTHURDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-30-11-10-26-17-7-6-15(21(29)24-9-8-18(27)28)12-16(17)25-20(26)14-4-2-13(3-5-14)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23)(H,24,29)(H,27,28).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 409.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 19921294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).