A1IHA

2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide

Created:2024-07-05
Last modified:  2025-02-19

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Chemical Details

Formal Charge0
Atom Count125
Chiral Atom Count0
Bond Count131
Aromatic Bond Count22
2D diagram of A1IHA
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Chemical Component Summary

Name2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
FormulaC48 H65 N5 O6 S
Molecular Weight840.125
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C
Canonical SMILESCACTVS3.385 Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C
InChIInChI1.06 InChI=1S/C48H65N5O6S/c1-34-22-35(2)47(36(3)23-34)60(56,57)52-41-15-16-43-42(27-41)51-44(53(43)32-37-12-8-7-9-13-37)14-10-5-4-6-11-17-49-46(55)33-59-21-20-58-19-18-50-45(54)31-48-28-38-24-39(29-48)26-40(25-38)30-48/h7-9,12-13,15-16,22-23,27,38-40,52H,4-6,10-11,14,17-21,24-26,28-33H2,1-3H3,(H,49,55)(H,50,54)/t38?,39?,40?,48-
InChIKeyInChI1.06 IJAYHYHHCUGBHR-JBJVHCDMSA-N