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'}

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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).