ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride

C23H30ClN5O4S — CID 23302682

IUPACethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(S(=O)(=O)N(CC)CCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C23H29N5O4S.ClH/c1-4-28(13-12-22(29)32-5-2)33(30,31)18-10-11-20-19(15-18)26-21(27(20)3)14-16-6-8-17(9-7-16)23(24)25;/h6-11,15H,4-5,12-14H2,1-3H3,(H3,24,25);1H
InChIKeyFGRNQCUULDGKSB-UHFFFAOYSA-N
MW508.04 g/mol
LogP2.83
Rot. Bonds10

About ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride

ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride (PubChem CID 23302682) has the molecular formula C23H30ClN5O4S and a molecular weight of 508.04 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
PubChem CID23302682
Molecular FormulaC23H30ClN5O4S
Molecular Weight508.04 g/mol
Exact Mass507.17
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(S(=O)(=O)N(CC)CCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C23H29N5O4S.ClH/c1-4-28(13-12-22(29)32-5-2)33(30,31)18-10-11-20-19(15-18)26-21(27(20)3)14-16-6-8-17(9-7-16)23(24)25;/h6-11,15H,4-5,12-14H2,1-3H3,(H3,24,25);1H
InChIKeyFGRNQCUULDGKSB-UHFFFAOYSA-N
XLogP2.83
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;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

ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
CID 23302243
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
CID 18412721
4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
CID 18473755
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride (CID 23302682) is ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(S(=O)(=O)N(CC)CCC(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride?
The InChIKey is FGRNQCUULDGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S.ClH/c1-4-28(13-12-22(29)32-5-2)33(30,31)18-10-11-20-19(15-18)26-21(27(20)3)14-16-6-8-17(9-7-16)23(24)25;/h6-11,15H,4-5,12-14H2,1-3H3,(H3,24,25);1H.
What are the key properties of ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride?
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride has a molecular weight of 508.04 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride is sourced from PubChem (CID 23302682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).