G77

(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

Created: 2022-01-24
Last modified:  2022-03-02

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count7
Bond Count94
Aromatic Bond Count16
2D diagram of G77
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Chemical Component Summary

Name(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC33 H40 F2 N4 O7 S2
Molecular Weight706.82
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1cc(cc(F)c1)CC(NC(=O)OC1CC2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
SMILESCACTVS3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
SMILESOpenEye OEToolkits2.0.7CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
Canonical SMILESCACTVS3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C@@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@H]3C[C@H]4[C@@H]2CO[C@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
InChIInChI1.03 InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-26-30(13-23)47-32(37-26)36-21-3-4-21)15-28(40)27(9-18-7-19(34)10-20(35)8-18)38-33(41)46-29-12-22-11-24-25(29)16-44-31(24)45-22/h5-8,10,13,17,21-22,24-25,27-29,31,40H,3-4,9,11-12,14-16H2,1-2H3,(H,36,37)(H,38,41)/t22-,24+,25+,27+,28-,29-,31+/m1/s1
InChIKeyInChI1.03 NIEVROCNBOLPOX-ICXDCVPKSA-N

Related Resource References

Resource NameReference
PubChem 162639726