2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride

C30H28ClN5O4S — CID 23302347

IUPAC2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C30H27N5O4S.ClH/c31-30(32)23-13-11-21(12-14-23)17-28-33-26-18-24(15-16-27(26)34(28)19-22-7-3-1-4-8-22)35(20-29(36)37)40(38,39)25-9-5-2-6-10-25;/h1-16,18H,17,19-20H2,(H3,31,32)(H,36,37);1H
InChIKeyJKCPFRHJUFNPFZ-UHFFFAOYSA-N
MW590.11 g/mol
LogP4.66
Rot. Bonds10

About 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride

2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride (PubChem CID 23302347) has the molecular formula C30H28ClN5O4S and a molecular weight of 590.11 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride
PubChem CID23302347
Molecular FormulaC30H28ClN5O4S
Molecular Weight590.11 g/mol
Exact Mass589.16
IUPAC Name2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C30H27N5O4S.ClH/c31-30(32)23-13-11-21(12-14-23)17-28-33-26-18-24(15-16-27(26)34(28)19-22-7-3-1-4-8-22)35(20-29(36)37)40(38,39)25-9-5-2-6-10-25;/h1-16,18H,17,19-20H2,(H3,31,32)(H,36,37);1H
InChIKeyJKCPFRHJUFNPFZ-UHFFFAOYSA-N
XLogP4.66
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.11
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic 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

2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
CID 23302903
4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 70287355
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride
CID 70286828
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820
2-[benzenesulfonyl-[2-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]amino]acetamide
CID 23302778
ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate
CID 57163032
N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 22450035
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride (CID 23302347) is 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4ccccc4)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride?
The InChIKey is JKCPFRHJUFNPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S.ClH/c31-30(32)23-13-11-21(12-14-23)17-28-33-26-18-24(15-16-27(26)34(28)19-22-7-3-1-4-8-22)35(20-29(36)37)40(38,39)25-9-5-2-6-10-25;/h1-16,18H,17,19-20H2,(H3,31,32)(H,36,37);1H.
What are the key properties of 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride?
2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride has a molecular weight of 590.11 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 23302347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).