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

C25H24ClN5O3 — CID 19921117

IUPAC3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N5O3.ClH/c26-23(27)17-6-8-18(9-7-17)24-29-20-14-19(25(33)28-13-12-22(31)32)10-11-21(20)30(24)15-16-4-2-1-3-5-16;/h1-11,14H,12-13,15H2,(H3,26,27)(H,28,33)(H,31,32);1H
InChIKeyQCVHFKKZJXDUPR-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.66
Rot. Bonds8

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

3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 19921117) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
PubChem CID19921117
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N5O3.ClH/c26-23(27)17-6-8-18(9-7-17)24-29-20-14-19(25(33)28-13-12-22(31)32)10-11-21(20)30(24)15-16-4-2-1-3-5-16;/h1-11,14H,12-13,15H2,(H3,26,27)(H,28,33)(H,31,32);1H
InChIKeyQCVHFKKZJXDUPR-UHFFFAOYSA-N
XLogP3.66
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.66
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'}

Analyze 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
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-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114873
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
3-(1-benzylbenzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 90040181
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride (CID 19921117) is 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride?
The InChIKey is QCVHFKKZJXDUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3.ClH/c26-23(27)17-6-8-18(9-7-17)24-29-20-14-19(25(33)28-13-12-22(31)32)10-11-21(20)30(24)15-16-4-2-1-3-5-16;/h1-11,14H,12-13,15H2,(H3,26,27)(H,28,33)(H,31,32);1H.
What are the key properties of 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride?
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 477.95 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 19921117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).