OW5

[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Created: 2020-04-06
Last modified:  2020-12-02

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count5
Bond Count88
Aromatic Bond Count11
2D diagram of OW5
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Chemical Component Summary

Name[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
FormulaC28 H45 N5 O7 S
Molecular Weight595.751
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCc1ccc(cc1)c2cn(CCC[CH]3CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(C)C)[CH](O)[CH]3O)nn2
SMILESOpenEye OEToolkits2.0.7CCCCCc1ccc(cc1)c2cn(nn2)CCCC3COC(C(C3O)O)COS(=O)(=O)NC(=O)C(CC(C)C)N
Canonical SMILESCACTVS3.385 CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H]([C@H]3O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N
InChIInChI1.03 InChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1
InChIKeyInChI1.03 APPGUXVTRIHQDP-GVPWJHIJSA-N

Related Resource References

Resource NameReference
PubChem 155289290