[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

C263H359N17O66S11 — CID 160913130

IUPAC[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OC[C@H](O)[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC(C)C)sc4c3)[C@@H]21.COc1ccc(C[C@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OC)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OCc4ccccc4)[C@H]32)Cc2ccccc2)cc1
InChIInChI=1S/C37H47NO9S.C35H50N4O7S2.C33H45N3O8S2.C33H45N3O8S.C33H45N3O7S2.2C31H43NO9S.C30H41NO9S/c1-26(2)22-38(48(41,42)31-16-14-30(43-3)15-17-31)23-32(39)29(20-27-10-6-4-7-11-27)21-35(40)47-33-18-19-44-37-36(33)34(25-46-37)45-24-28-12-8-5-9-13-28;1-6-36-28-21-45-34-33(28)30(14-15-44-34)46-32(41)17-25(16-24-10-8-7-9-11-24)29(40)20-39(19-22(2)3)48(42,43)26-12-13-27-31(18-26)47-35(38-27)37-23(4)5;1-20(2)17-36(46(40,41)24-10-11-25-29(16-24)45-33(35-25)34-21(3)4)18-26(37)23(14-22-8-6-5-7-9-22)15-30(39)44-28-12-13-42-32-31(28)27(38)19-43-32;2*1-21(2)19-36(45(39,40)25-10-11-27-30(18-25)44-33(35-27)34-22(3)4)20-28(37)24(16-23-8-6-5-7-9-23)17-31(38)43-29-13-15-42-32-26(29)12-14-41-32;1-20(2)17-32(42(36,37)25-11-5-21(3)6-12-25)18-26(33)23(15-22-7-9-24(38-4)10-8-22)16-29(35)41-28-13-14-39-31-30(28)27(34)19-40-31;1-21(2)18-32(42(35,36)25-12-10-24(37-3)11-13-25)19-26(33)23(16-22-8-6-5-7-9-22)17-29(34)41-27-14-15-39-31-30(27)28(38-4)20-40-31;1-20(2)17-31(41(35,36)24-11-9-23(37-3)10-12-24)18-25(32)22(15-21-7-5-4-6-8-21)16-28(34)40-27-13-14-38-30-29(27)26(33)19-39-30/h4-17,26,29,32-34,36-37,39H,18-25H2,1-3H3;7-13,18,22-23,25,28-30,33-34,36,40H,6,14-17,19-21H2,1-5H3,(H,37,38);5-11,16,20-21,23,26-28,31-32,37-38H,12-15,17-19H2,1-4H3,(H,34,35);2*5-11,18,21-22,24,26,28-29,32,37H,12-17,19-20H2,1-4H3,(H,34,35);5-12,20,23,26-28,30-31,33-34H,13-19H2,1-4H3;5-13,21,23,26-28,30-31,33H,14-20H2,1-4H3;4-12,20,22,25-27,29-30,32-33H,13-19H2,1-3H3/t29-,32-,33+,34+,36-,37+;25-,28+,29-,30+,33+,34+;23-,26-,27+,28+,31+,32+;2*24-,26+,28-,29+,32-;23-,26-,27+,28+,30+,31+;23-,26-,27+,28+,30-,31+;22-,25-,26+,27+,29+,30+/m11111111/s1
InChIKeySRBBNEXMCQXPKY-STJCWETNSA-N
MW5167.56 g/mol
LogP32.02
Rot. Bonds114

About [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 160913130) has the molecular formula C263H359N17O66S11 and a molecular weight of 5167.56 g/mol. Its IUPAC name is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

Compound Name[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
PubChem CID160913130
Molecular FormulaC263H359N17O66S11
Molecular Weight5167.56 g/mol
Exact Mass5163.22
IUPAC Name[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OC[C@H](O)[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC(C)C)sc4c3)[C@@H]21.COc1ccc(C[C@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OC)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OCc4ccccc4)[C@H]32)Cc2ccccc2)cc1
InChIInChI=1S/C37H47NO9S.C35H50N4O7S2.C33H45N3O8S2.C33H45N3O8S.C33H45N3O7S2.2C31H43NO9S.C30H41NO9S/c1-26(2)22-38(48(41,42)31-16-14-30(43-3)15-17-31)23-32(39)29(20-27-10-6-4-7-11-27)21-35(40)47-33-18-19-44-37-36(33)34(25-46-37)45-24-28-12-8-5-9-13-28;1-6-36-28-21-45-34-33(28)30(14-15-44-34)46-32(41)17-25(16-24-10-8-7-9-11-24)29(40)20-39(19-22(2)3)48(42,43)26-12-13-27-31(18-26)47-35(38-27)37-23(4)5;1-20(2)17-36(46(40,41)24-10-11-25-29(16-24)45-33(35-25)34-21(3)4)18-26(37)23(14-22-8-6-5-7-9-22)15-30(39)44-28-12-13-42-32-31(28)27(38)19-43-32;2*1-21(2)19-36(45(39,40)25-10-11-27-30(18-25)44-33(35-27)34-22(3)4)20-28(37)24(16-23-8-6-5-7-9-23)17-31(38)43-29-13-15-42-32-26(29)12-14-41-32;1-20(2)17-32(42(36,37)25-11-5-21(3)6-12-25)18-26(33)23(15-22-7-9-24(38-4)10-8-22)16-29(35)41-28-13-14-39-31-30(28)27(34)19-40-31;1-21(2)18-32(42(35,36)25-12-10-24(37-3)11-13-25)19-26(33)23(16-22-8-6-5-7-9-22)17-29(34)41-27-14-15-39-31-30(27)28(38-4)20-40-31;1-20(2)17-31(41(35,36)24-11-9-23(37-3)10-12-24)18-25(32)22(15-21-7-5-4-6-8-21)16-28(34)40-27-13-14-38-30-29(27)26(33)19-39-30/h4-17,26,29,32-34,36-37,39H,18-25H2,1-3H3;7-13,18,22-23,25,28-30,33-34,36,40H,6,14-17,19-21H2,1-5H3,(H,37,38);5-11,16,20-21,23,26-28,31-32,37-38H,12-15,17-19H2,1-4H3,(H,34,35);2*5-11,18,21-22,24,26,28-29,32,37H,12-17,19-20H2,1-4H3,(H,34,35);5-12,20,23,26-28,30-31,33-34H,13-19H2,1-4H3;5-13,21,23,26-28,30-31,33H,14-20H2,1-4H3;4-12,20,22,25-27,29-30,32-33H,13-19H2,1-3H3/t29-,32-,33+,34+,36-,37+;25-,28+,29-,30+,33+,34+;23-,26-,27+,28+,31+,32+;2*24-,26+,28-,29+,32-;23-,26-,27+,28+,30+,31+;23-,26-,27+,28+,30-,31+;22-,25-,26+,27+,29+,30+/m11111111/s1
InChIKeySRBBNEXMCQXPKY-STJCWETNSA-N
XLogP32.02
TPSA1059.88 Ų
H-Bond Donors16
H-Bond Acceptors78
Rotatable Bonds114
Heavy Atoms357
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005167.56
LogP ≤ 532.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1078

Analyze [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate with MolForge

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Related Compounds

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate
CID 158549207
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4R)-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-phenylmethoxyphenyl)methyl]pentanoate
CID 159899038
[(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate
CID 158453228
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R,4S,6S,11S)-4-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1S,4R,6R,11R)-4-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1S,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 162183097
[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 157405202
[(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
CID 158692327
[(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
CID 158692330
[(1R,4R,5R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-5-yl] (4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3-fluorophenyl)methyl]-4-hydroxypentanoate
CID 162038422
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 158384456
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate
CID 154815594
[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 159755788
ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate
CID 69346665

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 160913130) is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.
What is the SMILES notation for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The canonical SMILES for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]2OC[C@H](O)[C@H]21)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC(C)C)sc4c3)[C@@H]21.COc1ccc(C[C@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OC)[C@H]32)Cc2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCO[C@H]3OC[C@H](OCc4ccccc4)[C@H]32)Cc2ccccc2)cc1.
What is the InChIKey of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The InChIKey is SRBBNEXMCQXPKY-STJCWETNSA-N. The full InChI is InChI=1S/C37H47NO9S.C35H50N4O7S2.C33H45N3O8S2.C33H45N3O8S.C33H45N3O7S2.2C31H43NO9S.C30H41NO9S/c1-26(2)22-38(48(41,42)31-16-14-30(43-3)15-17-31)23-32(39)29(20-27-10-6-4-7-11-27)21-35(40)47-33-18-19-44-37-36(33)34(25-46-37)45-24-28-12-8-5-9-13-28;1-6-36-28-21-45-34-33(28)30(14-15-44-34)46-32(41)17-25(16-24-10-8-7-9-11-24)29(40)20-39(19-22(2)3)48(42,43)26-12-13-27-31(18-26)47-35(38-27)37-23(4)5;1-20(2)17-36(46(40,41)24-10-11-25-29(16-24)45-33(35-25)34-21(3)4)18-26(37)23(14-22-8-6-5-7-9-22)15-30(39)44-28-12-13-42-32-31(28)27(38)19-43-32;2*1-21(2)19-36(45(39,40)25-10-11-27-30(18-25)44-33(35-27)34-22(3)4)20-28(37)24(16-23-8-6-5-7-9-23)17-31(38)43-29-13-15-42-32-26(29)12-14-41-32;1-20(2)17-32(42(36,37)25-11-5-21(3)6-12-25)18-26(33)23(15-22-7-9-24(38-4)10-8-22)16-29(35)41-28-13-14-39-31-30(28)27(34)19-40-31;1-21(2)18-32(42(35,36)25-12-10-24(37-3)11-13-25)19-26(33)23(16-22-8-6-5-7-9-22)17-29(34)41-27-14-15-39-31-30(27)28(38-4)20-40-31;1-20(2)17-31(41(35,36)24-11-9-23(37-3)10-12-24)18-25(32)22(15-21-7-5-4-6-8-21)16-28(34)40-27-13-14-38-30-29(27)26(33)19-39-30/h4-17,26,29,32-34,36-37,39H,18-25H2,1-3H3;7-13,18,22-23,25,28-30,33-34,36,40H,6,14-17,19-21H2,1-5H3,(H,37,38);5-11,16,20-21,23,26-28,31-32,37-38H,12-15,17-19H2,1-4H3,(H,34,35);2*5-11,18,21-22,24,26,28-29,32,37H,12-17,19-20H2,1-4H3,(H,34,35);5-12,20,23,26-28,30-31,33-34H,13-19H2,1-4H3;5-13,21,23,26-28,30-31,33H,14-20H2,1-4H3;4-12,20,22,25-27,29-30,32-33H,13-19H2,1-3H3/t29-,32-,33+,34+,36-,37+;25-,28+,29-,30+,33+,34+;23-,26-,27+,28+,31+,32+;2*24-,26+,28-,29+,32-;23-,26-,27+,28+,30+,31+;23-,26-,27+,28+,30-,31+;22-,25-,26+,27+,29+,30+/m11111111/s1.
What are the key properties of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 5167.56 g/mol, XLogP of 32.02, 114 rotatable bonds, 16 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate;[(3R,3aS,4S,7aS)-3-hydroxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(3R,3aR,4S,7aS)-3-phenylmethoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 160913130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).