A1JGL

[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-methylphenyl)carbamate

Created:2025-06-12
Last modified:  2025-10-01

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count4
Bond Count81
Aromatic Bond Count12
2D diagram of A1JGL
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Chemical Component Summary

Name[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-methylphenyl)carbamate
Systematic Name (OpenEye OEToolkits)[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-methylphenyl)carbamate
FormulaC30 H40 N2 O4 S
Molecular Weight524.715
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1ccc(NC(=O)OC[C]23CN(C[CH]2C[CH]4C[CH]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)NC(=O)OCC23CN(CC2CC4CC3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C
Canonical SMILESCACTVS3.385 Cc1ccc(NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1)NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C
InChIInChI1.06 InChI=1S/C30H40N2O4S/c1-20-7-11-24(12-8-20)31-27(33)36-19-30-18-32(17-23(30)15-22-16-26(30)29(22,5)6)37(34,35)25-13-9-21(10-14-25)28(2,3)4/h7-14,22-23,26H,15-19H2,1-6H3,(H,31,33)/t22-,23+,26+,30+/m0/s1
InChIKeyInChI1.06 WZIVXKXJEWHYHH-RCLWPAGBSA-N