6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid

C217H262BBr2N19O16 — CID 157363306

IUPAC6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
SMILESBrc1cc2ccc1CCc1ccc(c(Br)c1)CC2.C.CC(=O)C[C@H](C(=O)O)C(C)C.CC(C)(C)OC(=O)N1[C@H](C2=Nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3C2)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](CC(C)=O)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.c1cc2c(-c3ccc4c(c3)CC(C3C[C@H]5CCCC[C@H]5C3)=N4)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4)[nH]c3c1)CC2
InChIInChI=1S/C61H73N7O5.C57H67N5O4.C48H52N4.C26H38BN3O4.C16H14Br2.C8H14O3.CH4/c1-34(2)45(27-36(5)69)59(70)67-52-13-9-7-11-43(52)32-54(67)57-62-48-25-23-41(30-50(48)64-57)46-28-37-15-19-39(46)20-16-38-18-22-40(21-17-37)47(29-38)42-24-26-49-51(31-42)65-58(63-49)55-33-44-12-8-10-14-53(44)68(55)60(71)56(35(3)4)66-61(72)73-6;1-56(2,3)65-54(63)61-49-13-9-7-11-40(49)32-51(61)48-31-42-29-38(23-25-45(42)58-48)43-27-34-15-19-36(43)20-16-35-18-22-37(21-17-34)44(28-35)39-24-26-46-47(30-39)60-53(59-46)52-33-41-12-8-10-14-50(41)62(52)55(64)66-57(4,5)6;1-2-6-34-24-38(23-33(34)5-1)45-28-39-25-35(17-19-43(39)49-45)40-21-29-9-13-31(40)14-10-30-12-16-32(15-11-29)41(22-30)36-18-20-44-46(26-36)52-48(51-44)47-27-37-7-3-4-8-42(37)50-47;1-24(2,3)32-23(31)30-20-11-9-8-10-16(20)14-21(30)22-28-18-13-12-17(15-19(18)29-22)27-33-25(4,5)26(6,7)34-27;17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12;1-5(2)7(8(10)11)4-6(3)9;/h15,18-19,22-26,28-31,34-35,43-45,52-56H,7-14,16-17,20-21,27,32-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72);15,18-19,22-30,40-41,49-52H,7-14,16-17,20-21,31-33H2,1-6H3,(H,59,60);9,12-13,16-22,25-26,33-34,37-38,42,47,50H,1-8,10-11,14-15,23-24,27-28H2,(H,51,52);12-13,15-16,20-21H,8-11,14H2,1-7H3,(H,28,29);1-2,5-6,9-10H,3-4,7-8H2;5,7H,4H2,1-3H3,(H,10,11);1H4/t43-,44-,45-,52-,53-,54-,55-,56-;40-,41-,49-,50-,51-,52-;33-,34+,37-,38?,42-,47-;16-,20-,21-;;7-;/m0000.0./s1
InChIKeyBIWTWLHCKPTAFW-XKJIRVMBSA-N
MW3563.22 g/mol
LogP48.55
Rot. Bonds25

About 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid

6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid (PubChem CID 157363306) has the molecular formula C217H262BBr2N19O16 and a molecular weight of 3563.22 g/mol. Its IUPAC name is 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
PubChem CID157363306
Molecular FormulaC217H262BBr2N19O16
Molecular Weight3563.22 g/mol
Exact Mass3558.87
IUPAC Name6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
SMILESBrc1cc2ccc1CCc1ccc(c(Br)c1)CC2.C.CC(=O)C[C@H](C(=O)O)C(C)C.CC(C)(C)OC(=O)N1[C@H](C2=Nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3C2)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](CC(C)=O)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.c1cc2c(-c3ccc4c(c3)CC(C3C[C@H]5CCCC[C@H]5C3)=N4)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4)[nH]c3c1)CC2
InChIInChI=1S/C61H73N7O5.C57H67N5O4.C48H52N4.C26H38BN3O4.C16H14Br2.C8H14O3.CH4/c1-34(2)45(27-36(5)69)59(70)67-52-13-9-7-11-43(52)32-54(67)57-62-48-25-23-41(30-50(48)64-57)46-28-37-15-19-39(46)20-16-38-18-22-40(21-17-37)47(29-38)42-24-26-49-51(31-42)65-58(63-49)55-33-44-12-8-10-14-53(44)68(55)60(71)56(35(3)4)66-61(72)73-6;1-56(2,3)65-54(63)61-49-13-9-7-11-40(49)32-51(61)48-31-42-29-38(23-25-45(42)58-48)43-27-34-15-19-36(43)20-16-35-18-22-37(21-17-34)44(28-35)39-24-26-46-47(30-39)60-53(59-46)52-33-41-12-8-10-14-50(41)62(52)55(64)66-57(4,5)6;1-2-6-34-24-38(23-33(34)5-1)45-28-39-25-35(17-19-43(39)49-45)40-21-29-9-13-31(40)14-10-30-12-16-32(15-11-29)41(22-30)36-18-20-44-46(26-36)52-48(51-44)47-27-37-7-3-4-8-42(37)50-47;1-24(2,3)32-23(31)30-20-11-9-8-10-16(20)14-21(30)22-28-18-13-12-17(15-19(18)29-22)27-33-25(4,5)26(6,7)34-27;17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12;1-5(2)7(8(10)11)4-6(3)9;/h15,18-19,22-26,28-31,34-35,43-45,52-56H,7-14,16-17,20-21,27,32-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72);15,18-19,22-30,40-41,49-52H,7-14,16-17,20-21,31-33H2,1-6H3,(H,59,60);9,12-13,16-22,25-26,33-34,37-38,42,47,50H,1-8,10-11,14-15,23-24,27-28H2,(H,51,52);12-13,15-16,20-21H,8-11,14H2,1-7H3,(H,28,29);1-2,5-6,9-10H,3-4,7-8H2;5,7H,4H2,1-3H3,(H,10,11);1H4/t43-,44-,45-,52-,53-,54-,55-,56-;40-,41-,49-,50-,51-,52-;33-,34+,37-,38?,42-,47-;16-,20-,21-;;7-;/m0000.0./s1
InChIKeyBIWTWLHCKPTAFW-XKJIRVMBSA-N
XLogP48.55
TPSA437.62 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003563.22
LogP ≤ 548.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid with MolForge

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What is the IUPAC name of 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The IUPAC name of 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid (CID 157363306) is 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The canonical SMILES for 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid is Brc1cc2ccc1CCc1ccc(c(Br)c1)CC2.C.CC(=O)C[C@H](C(=O)O)C(C)C.CC(C)(C)OC(=O)N1[C@H](C2=Nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)c4)CC5)cc3C2)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](CC(C)=O)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.c1cc2c(-c3ccc4c(c3)CC(C3C[C@H]5CCCC[C@H]5C3)=N4)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4)[nH]c3c1)CC2.
What is the InChIKey of 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The InChIKey is BIWTWLHCKPTAFW-XKJIRVMBSA-N. The full InChI is InChI=1S/C61H73N7O5.C57H67N5O4.C48H52N4.C26H38BN3O4.C16H14Br2.C8H14O3.CH4/c1-34(2)45(27-36(5)69)59(70)67-52-13-9-7-11-43(52)32-54(67)57-62-48-25-23-41(30-50(48)64-57)46-28-37-15-19-39(46)20-16-38-18-22-40(21-17-37)47(29-38)42-24-26-49-51(31-42)65-58(63-49)55-33-44-12-8-10-14-53(44)68(55)60(71)56(35(3)4)66-61(72)73-6;1-56(2,3)65-54(63)61-49-13-9-7-11-40(49)32-51(61)48-31-42-29-38(23-25-45(42)58-48)43-27-34-15-19-36(43)20-16-35-18-22-37(21-17-34)44(28-35)39-24-26-46-47(30-39)60-53(59-46)52-33-41-12-8-10-14-50(41)62(52)55(64)66-57(4,5)6;1-2-6-34-24-38(23-33(34)5-1)45-28-39-25-35(17-19-43(39)49-45)40-21-29-9-13-31(40)14-10-30-12-16-32(15-11-29)41(22-30)36-18-20-44-46(26-36)52-48(51-44)47-27-37-7-3-4-8-42(37)50-47;1-24(2,3)32-23(31)30-20-11-9-8-10-16(20)14-21(30)22-28-18-13-12-17(15-19(18)29-22)27-33-25(4,5)26(6,7)34-27;17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12;1-5(2)7(8(10)11)4-6(3)9;/h15,18-19,22-26,28-31,34-35,43-45,52-56H,7-14,16-17,20-21,27,32-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72);15,18-19,22-30,40-41,49-52H,7-14,16-17,20-21,31-33H2,1-6H3,(H,59,60);9,12-13,16-22,25-26,33-34,37-38,42,47,50H,1-8,10-11,14-15,23-24,27-28H2,(H,51,52);12-13,15-16,20-21H,8-11,14H2,1-7H3,(H,28,29);1-2,5-6,9-10H,3-4,7-8H2;5,7H,4H2,1-3H3,(H,10,11);1H4/t43-,44-,45-,52-,53-,54-,55-,56-;40-,41-,49-,50-,51-,52-;33-,34+,37-,38?,42-,47-;16-,20-,21-;;7-;/m0000.0./s1.
What are the key properties of 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid has a molecular weight of 3563.22 g/mol, XLogP of 48.55, 25 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[11-[2-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-1H-benzimidazole;tert-butyl (2S,3aS,7aS)-2-[5-[11-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;methane;methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-4-oxo-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 157363306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).