G07

4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid

Created: 2012-12-13
Last modified:  2013-07-24

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count5
Bond Count79
Aromatic Bond Count12
2D diagram of G07
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
Systematic Name (OpenEye OEToolkits)4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]benzoic acid
FormulaC28 H36 N2 O9 S
Molecular Weight576.658
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
SMILESCACTVS3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O
Canonical SMILESCACTVS3.370 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O
InChIInChI1.03 InChI=1S/C28H36N2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)26(32)33)16-24(31)23(14-19-6-4-3-5-7-19)29-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,31H,12-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23-,24+,25-,27+/m0/s1
InChIKeyInChI1.03 YSTCRWMBLFPEMC-GAYSTUHSSA-N

Related Resource References

Resource NameReference
PubChem 71627393