methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate

C26H25N5O5S — CID 19921352

IUPACmethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H25N5O5S/c1-36-23(32)12-13-29-26(33)18-10-11-22-21(14-18)30-25(17-8-6-16(7-9-17)24(27)28)31(22)19-4-3-5-20(15-19)37(2,34)35/h3-11,14-15H,12-13H2,1-2H3,(H3,27,28)(H,29,33)
InChIKeyUJWKVRHGSBMFEW-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.67
Rot. Bonds8

About methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921352) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921352
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC Namemethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H25N5O5S/c1-36-23(32)12-13-29-26(33)18-10-11-22-21(14-18)30-25(17-8-6-16(7-9-17)24(27)28)31(22)19-4-3-5-20(15-19)37(2,34)35/h3-11,14-15H,12-13H2,1-2H3,(H3,27,28)(H,29,33)
InChIKeyUJWKVRHGSBMFEW-UHFFFAOYSA-N
XLogP2.67
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
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-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
CID 11037474
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921419

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate (CID 19921352) is methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is UJWKVRHGSBMFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-36-23(32)12-13-29-26(33)18-10-11-22-21(14-18)30-25(17-8-6-16(7-9-17)24(27)28)31(22)19-4-3-5-20(15-19)37(2,34)35/h3-11,14-15H,12-13H2,1-2H3,(H3,27,28)(H,29,33).
What are the key properties of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 519.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).