A1H9B

(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate

Created: 2024-04-24
Last modified:  2024-10-30

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count73
Aromatic Bond Count24
2D diagram of A1H9B
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Chemical Component Summary

Name(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate
Synonyms(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
FormulaC32 H26 N2 O7 S
Molecular Weight582.623
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)C(C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O
Canonical SMILESCACTVS3.385 COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2)[C@H](C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O
InChIInChI1.06 InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1
InChIKeyInChI1.06 WNEVPMDWAMPEDV-GDLZYMKVSA-N

Related Resource References

Resource NameReference
PubChem 172407452