V24

N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine

Created: 2016-02-27
Last modified:  2016-07-06

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count6
Bond Count96
Aromatic Bond Count17
2D diagram of V24
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Chemical Component Summary

NameN-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid
FormulaC34 H41 N5 O12 S
Molecular Weight743.781
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
SMILESCACTVS3.385CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
SMILESOpenEye OEToolkits2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
Canonical SMILESCACTVS3.385 CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
InChIInChI1.03 InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyInChI1.03 GSNSTVUMMDDHHK-LNEPMPHRSA-N

Related Resource References

Resource NameReference
PubChem 121232413