methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate

C28H30N6O6S — CID 135516560

IUPACmethyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2nc(-c3ccc(/C(N)=N\O)cc3)n(C)c2cc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30N6O6S/c1-17-5-11-20(12-6-17)41(38,39)34(3)23-16-24-22(15-21(23)28(36)30-14-13-25(35)40-4)31-27(33(24)2)19-9-7-18(8-10-19)26(29)32-37/h5-12,15-16,37H,13-14H2,1-4H3,(H2,29,32)(H,30,36)
InChIKeyXVTDXZDOQLVJPI-UHFFFAOYSA-N
MW578.65 g/mol
LogP2.76
Rot. Bonds9

About methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 135516560) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate
PubChem CID135516560
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Namemethyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2nc(-c3ccc(/C(N)=N\O)cc3)n(C)c2cc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30N6O6S/c1-17-5-11-20(12-6-17)41(38,39)34(3)23-16-24-22(15-21(23)28(36)30-14-13-25(35)40-4)31-27(33(24)2)19-9-7-18(8-10-19)26(29)32-37/h5-12,15-16,37H,13-14H2,1-4H3,(H2,29,32)(H,30,36)
InChIKeyXVTDXZDOQLVJPI-UHFFFAOYSA-N
XLogP2.76
TPSA169.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 26635200
methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921386
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
N-(2-methoxyethyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789220
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
N-hydroxy-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole-5-carboxamide
CID 122690142
methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
CID 87503188
3-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 53278713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate (CID 135516560) is methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2nc(-c3ccc(/C(N)=N\O)cc3)n(C)c2cc1N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is XVTDXZDOQLVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-17-5-11-20(12-6-17)41(38,39)34(3)23-16-24-22(15-21(23)28(36)30-14-13-25(35)40-4)31-27(33(24)2)19-9-7-18(8-10-19)26(29)32-37/h5-12,15-16,37H,13-14H2,1-4H3,(H2,29,32)(H,30,36).
What are the key properties of methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 578.65 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 135516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).