QTW

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

Created:2020-08-10
Last modified:  2020-12-02

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count5
Bond Count80
Aromatic Bond Count11
2D diagram of QTW
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Chemical Component Summary

Name[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-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})-5-[3-[4-(benzamidomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
FormulaC25 H38 N6 O8 S
Molecular Weight582.67
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)c3ccccc3)nn2)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)c3ccccc3)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)c3ccccc3)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)c3ccccc3)O)O)N
InChIInChI1.03 InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1
InChIKeyInChI1.03 DTPWNCFCVLJKIS-ZADIZFFCSA-N

Related Resource References

Resource NameReference
PubChem 155289307