3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid

C21H21N5O3 — CID 19921112

IUPAC3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CC=C)cc1
InChIInChI=1S/C21H21N5O3/c1-2-11-26-17-8-7-15(21(29)24-10-9-18(27)28)12-16(17)25-20(26)14-5-3-13(4-6-14)19(22)23/h2-8,12H,1,9-11H2,(H3,22,23)(H,24,29)(H,27,28)
InChIKeyIPPYCMMKUTXGJA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.38
Rot. Bonds8

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

3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 19921112) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID19921112
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CC=C)cc1
InChIInChI=1S/C21H21N5O3/c1-2-11-26-17-8-7-15(21(29)24-10-9-18(27)28)12-16(17)25-20(26)14-5-3-13(4-6-14)19(22)23/h2-8,12H,1,9-11H2,(H3,22,23)(H,24,29)(H,27,28)
InChIKeyIPPYCMMKUTXGJA-UHFFFAOYSA-N
XLogP2.38
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
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
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131
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
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
6-(2-phenyl-1-prop-2-enylbenzimidazol-5-yl)oxyhexanoic acid
CID 10292238

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid (CID 19921112) is 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2CC=C)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is IPPYCMMKUTXGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-11-26-17-8-7-15(21(29)24-10-9-18(27)28)12-16(17)25-20(26)14-5-3-13(4-6-14)19(22)23/h2-8,12H,1,9-11H2,(H3,22,23)(H,24,29)(H,27,28).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 391.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 19921112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).