IEV

(2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide

Created: 2022-03-14
Last modified:  2023-09-20

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count6
Bond Count57
Aromatic Bond Count12
2D diagram of IEV
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Chemical Component Summary

Name(2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
FormulaC21 H25 N O6 S2
Molecular Weight451.556
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](Sc2ccc(NC(=O)[CH](S)Cc3ccccc3)cc2)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)SC3C(C(C(C(O3)CO)O)O)O)S
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H](S)Cc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)S
InChIInChI1.06 InChI=1S/C21H25NO6S2/c23-11-15-17(24)18(25)19(26)21(28-15)30-14-8-6-13(7-9-14)22-20(27)16(29)10-12-4-2-1-3-5-12/h1-9,15-19,21,23-26,29H,10-11H2,(H,22,27)/t15-,16-,17+,18+,19-,21+/m1/s1
InChIKeyInChI1.06 HPCWXOFHBXEOLS-SPGUCQGKSA-N

Related Resource References

Resource NameReference
PubChem 168490114