tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C171H215BBrN25O23Si4 — CID 157195699

IUPACtert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc54)c3)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)O)C1CCOCC1.C[Si]1(C)CC[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1
InChIInChI=1S/C47H58N8O8Si.C39H48N6O4Si.C31H34N4Si.C24H34BN3O4.C21H26BrN3O2Si.C9H15NO5/c1-60-46(58)52-39(30-15-20-62-21-16-30)44(56)54-19-5-6-37(54)42-48-25-36(50-42)29-9-7-28(8-10-29)32-11-13-34-33(24-32)12-14-35-41(34)51-43(49-35)38-26-64(3,4)27-55(38)45(57)40(53-47(59)61-2)31-17-22-63-23-18-31;1-38(2,3)48-36(46)44-19-9-10-31(44)34-40-21-30(42-34)25-13-11-24(12-14-25)26-15-17-28-27(20-26)16-18-29-33(28)43-35(41-29)32-22-50(7,8)23-45(32)37(47)49-39(4,5)6;1-36(2)16-15-25(19-36)31-33-27-14-12-24-17-23(11-13-26(24)29(27)35-31)20-7-9-21(10-8-20)28-18-32-30(34-28)22-5-3-4-6-22;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)27-20(26)25-12-28(4,5)11-17(25)19-23-16-9-6-13-10-14(22)7-8-15(13)18(16)24-19;1-14-9(13)10-7(8(11)12)6-2-4-15-5-3-6/h7-14,24-25,30-31,37-40H,5-6,15-23,26-27H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);11-18,20-21,31-32H,9-10,19,22-23H2,1-8H3,(H,40,42)(H,41,43);7-14,17-18,22,25H,3-6,15-16,19H2,1-2H3,(H,32,34)(H,33,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-10,17H,11-12H2,1-5H3,(H,23,24);6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t37-,38-,39-,40-;31-,32-;25-;19-;17-;7-/m000000/s1
InChIKeyAQFMFGLLEWTHGG-FMSGKLOISA-N
MW3191.81 g/mol
LogP35.57
Rot. Bonds25

About tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 157195699) has the molecular formula C171H215BBrN25O23Si4 and a molecular weight of 3191.81 g/mol. Its IUPAC name is tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID157195699
Molecular FormulaC171H215BBrN25O23Si4
Molecular Weight3191.81 g/mol
Exact Mass3188.48
IUPAC Nametert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc54)c3)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)O)C1CCOCC1.C[Si]1(C)CC[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1
InChIInChI=1S/C47H58N8O8Si.C39H48N6O4Si.C31H34N4Si.C24H34BN3O4.C21H26BrN3O2Si.C9H15NO5/c1-60-46(58)52-39(30-15-20-62-21-16-30)44(56)54-19-5-6-37(54)42-48-25-36(50-42)29-9-7-28(8-10-29)32-11-13-34-33(24-32)12-14-35-41(34)51-43(49-35)38-26-64(3,4)27-55(38)45(57)40(53-47(59)61-2)31-17-22-63-23-18-31;1-38(2,3)48-36(46)44-19-9-10-31(44)34-40-21-30(42-34)25-13-11-24(12-14-25)26-15-17-28-27(20-26)16-18-29-33(28)43-35(41-29)32-22-50(7,8)23-45(32)37(47)49-39(4,5)6;1-36(2)16-15-25(19-36)31-33-27-14-12-24-17-23(11-13-26(24)29(27)35-31)20-7-9-21(10-8-20)28-18-32-30(34-28)22-5-3-4-6-22;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)27-20(26)25-12-28(4,5)11-17(25)19-23-16-9-6-13-10-14(22)7-8-15(13)18(16)24-19;1-14-9(13)10-7(8(11)12)6-2-4-15-5-3-6/h7-14,24-25,30-31,37-40H,5-6,15-23,26-27H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);11-18,20-21,31-32H,9-10,19,22-23H2,1-8H3,(H,40,42)(H,41,43);7-14,17-18,22,25H,3-6,15-16,19H2,1-2H3,(H,32,34)(H,33,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-10,17H,11-12H2,1-5H3,(H,23,24);6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t37-,38-,39-,40-;31-,32-;25-;19-;17-;7-/m000000/s1
InChIKeyAQFMFGLLEWTHGG-FMSGKLOISA-N
XLogP35.57
TPSA586.66 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003191.81
LogP ≤ 535.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 157195699) is tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc54)c3)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)O)C1CCOCC1.C[Si]1(C)CC[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1.
What is the InChIKey of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is AQFMFGLLEWTHGG-FMSGKLOISA-N. The full InChI is InChI=1S/C47H58N8O8Si.C39H48N6O4Si.C31H34N4Si.C24H34BN3O4.C21H26BrN3O2Si.C9H15NO5/c1-60-46(58)52-39(30-15-20-62-21-16-30)44(56)54-19-5-6-37(54)42-48-25-36(50-42)29-9-7-28(8-10-29)32-11-13-34-33(24-32)12-14-35-41(34)51-43(49-35)38-26-64(3,4)27-55(38)45(57)40(53-47(59)61-2)31-17-22-63-23-18-31;1-38(2,3)48-36(46)44-19-9-10-31(44)34-40-21-30(42-34)25-13-11-24(12-14-25)26-15-17-28-27(20-26)16-18-29-33(28)43-35(41-29)32-22-50(7,8)23-45(32)37(47)49-39(4,5)6;1-36(2)16-15-25(19-36)31-33-27-14-12-24-17-23(11-13-26(24)29(27)35-31)20-7-9-21(10-8-20)28-18-32-30(34-28)22-5-3-4-6-22;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)27-20(26)25-12-28(4,5)11-17(25)19-23-16-9-6-13-10-14(22)7-8-15(13)18(16)24-19;1-14-9(13)10-7(8(11)12)6-2-4-15-5-3-6/h7-14,24-25,30-31,37-40H,5-6,15-23,26-27H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);11-18,20-21,31-32H,9-10,19,22-23H2,1-8H3,(H,40,42)(H,41,43);7-14,17-18,22,25H,3-6,15-16,19H2,1-2H3,(H,32,34)(H,33,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-10,17H,11-12H2,1-5H3,(H,23,24);6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t37-,38-,39-,40-;31-,32-;25-;19-;17-;7-/m000000/s1.
What are the key properties of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 3191.81 g/mol, XLogP of 35.57, 25 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(3R)-1,1-dimethylsilolan-3-yl]-3H-benzo[e]benzimidazole;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 157195699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).