A1JLB

2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid

Created:2025-07-21
Last modified:  2025-12-10

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count4
Bond Count82
Aromatic Bond Count12
2D diagram of A1JLB
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Chemical Component Summary

Name2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid
Systematic Name (OpenEye OEToolkits)2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid
FormulaC32 H38 N2 O5 S
Molecular Weight562.72
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1(C)[CH]2C[CH]3CN(C[C]3(CCC(=O)Nc4ccc(cc4)C#C)[CH]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1(C2CC3CN(CC3(C1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C
Canonical SMILESCACTVS3.385 CC1(C)[C@H]2C[C@@H]3CN(C[C@]3(CCC(=O)Nc4ccc(cc4)C#C)[C@@H]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C
InChIInChI1.06 InChI=1S/C32H38N2O5S/c1-6-21-7-11-25(12-8-21)33-28(35)15-16-32-20-34(19-24(32)17-23-18-27(32)30(23,2)3)40(38,39)26-13-9-22(10-14-26)31(4,5)29(36)37/h1,7-14,23-24,27H,15-20H2,2-5H3,(H,33,35)(H,36,37)/t23-,24+,27+,32-/m0/s1
InChIKeyInChI1.06 LBJWBBFBJNACAW-JSUFTFRXSA-N