67M

(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)

Created: 2016-02-12
Last modified:  2016-07-06

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Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count6
Bond Count106
Aromatic Bond Count17
2D diagram of 67M
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Chemical Component Summary

Name(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[1-[3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]-1,2,3-triazol-4-yl]methyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid
FormulaC37 H47 N5 O13 S
Molecular Weight801.86
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1C(OC(C(C1OC(C)=O)OC(C)=O)COC(C)=O)OCCCn2cc(nn2)CN(S(=O)(=O)c3ccc(cc3)c4ccccc4)C(C(C)C)C(=O)O)C
SMILESCACTVS3.385CC(C)[CH](N(Cc1cn(CCCO[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
SMILESOpenEye OEToolkits2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)CCCOC2C(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(CCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)CCCO[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/C37H47N5O13S/c1-22(2)33(36(47)48)42(56(49,50)30-15-13-28(14-16-30)27-11-8-7-9-12-27)20-29-19-41(40-39-29)17-10-18-51-37-32(38-23(3)43)35(54-26(6)46)34(53-25(5)45)31(55-37)21-52-24(4)44/h7-9,11-16,19,22,31-35,37H,10,17-18,20-21H2,1-6H3,(H,38,43)(H,47,48)/t31-,32-,33-,34-,35-,37-/m1/s1
InChIKeyInChI1.03 GRIPTHDAFNBNAB-HTJFLOPLSA-N

Related Resource References

Resource NameReference
PubChem 121232417