Q1D

{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

Created: 2019-09-04
Last modified:  2019-10-09

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count7
Bond Count85
Aromatic Bond Count12
2D diagram of Q1D
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Chemical Component Summary

Name{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
Systematic Name (OpenEye OEToolkits)n/a
FormulaC29 H39 B N2 O9 S
Molecular Weight602.504
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(ccc(c1)B(O)O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)C5CO4)=O)CC(C)C)(=O)=O
SMILESCACTVS3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
SMILESOpenEye OEToolkits2.0.7B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O
Canonical SMILESCACTVS3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
Canonical SMILESOpenEye OEToolkits2.0.7 B(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[C@@H]5OC4)O)CC(C)C)(O)O
InChIInChI1.03 InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20-,23-,24-,25+,26-,27+,28+/m1/s1
InChIKeyInChI1.03 QIKRDCAMSNJRAO-HGKZDDSVSA-N

Related Resource References

Resource NameReference
PubChem 139209102