OW2

[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-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 Count83
Chiral Atom Count5
Bond Count85
Aromatic Bond Count11
2D diagram of OW2
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Chemical Component Summary

Name[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-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-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
FormulaC26 H41 N7 O8 S
Molecular Weight611.711
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)NCc3ccccc3)O)O)N
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CNC(=O)NCc3ccccc3)O)O)N
InChIInChI1.03 InChI=1S/C26H41N7O8S/c1-17(2)11-21(27)25(36)31-42(38,39)41-16-22-24(35)23(34)19(15-40-22)9-6-10-33-14-20(30-32-33)13-29-26(37)28-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,34-35H,6,9-13,15-16,27H2,1-2H3,(H,31,36)(H2,28,29,37)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyInChI1.03 BUJGEMBLEXNUBK-MENZVKOBSA-N

Related Resource References

Resource NameReference
PubChem 155289297