(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C179H216F6N32O24Si4 — CID 159093491

IUPAC(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC6(C)CC6)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H58F2N8O6Si.C45H54F2N8O6Si.C45H56N8O6Si.C41H48F2N8O6Si/c1-24(2)38(55-46(61)63-6)44(59)57-23-65(7,8)22-35(57)42-52-32-16-14-29-19-28(13-15-30(29)40(32)54-42)26-9-11-27(12-10-26)33-21-51-43(53-33)41-31-20-34(37(50)36(31)49)58(41)45(60)39(25(3)4)56-47(62)64-48(5)17-18-48;1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6;1-24(2)36(50-44(56)58-5)42(54)52-23-60(7,8)22-35(52)40-46-21-34(48-40)27-11-9-26(10-12-27)28-14-17-32-29(19-28)15-18-33-38(32)49-41(47-33)39-30-13-16-31(20-30)53(39)43(55)37(25(3)4)51-45(57)59-6;1-22(2)33(49-40(55)57-5)38(53)51-21-58(6,7)19-32(51)35-44-18-30(47-35)25-10-8-24(9-11-25)26-12-14-28-27(16-26)13-15-29-34(28)48-36(46-29)31-17-41(42,43)20-50(31)37(52)23(3)45-39(54)56-4/h9-16,19,21,24-25,31,34-39,41H,17-18,20,22-23H2,1-8H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);9-12,14-15,17-19,21,24-25,30-31,35-37,39H,13,16,20,22-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);8-16,18,22-23,31-33H,17,19-21H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t31-,34+,35+,36+,37-,38+,39+,41+;29-,32+,33+,34+,35-,36+,37+,39+;30-,31+,35-,36-,37-,39-;23-,31-,32-,33-/m1100/s1
InChIKeyKCJDBGQNNCVRRI-OOGHLDHSSA-N
MW3426.23 g/mol
LogP30.80
Rot. Bonds40

About (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159093491) has the molecular formula C179H216F6N32O24Si4 and a molecular weight of 3426.23 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159093491
Molecular FormulaC179H216F6N32O24Si4
Molecular Weight3426.23 g/mol
Exact Mass3423.56
IUPAC Name(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC6(C)CC6)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H58F2N8O6Si.C45H54F2N8O6Si.C45H56N8O6Si.C41H48F2N8O6Si/c1-24(2)38(55-46(61)63-6)44(59)57-23-65(7,8)22-35(57)42-52-32-16-14-29-19-28(13-15-30(29)40(32)54-42)26-9-11-27(12-10-26)33-21-51-43(53-33)41-31-20-34(37(50)36(31)49)58(41)45(60)39(25(3)4)56-47(62)64-48(5)17-18-48;1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6;1-24(2)36(50-44(56)58-5)42(54)52-23-60(7,8)22-35(52)40-46-21-34(48-40)27-11-9-26(10-12-27)28-14-17-32-29(19-28)15-18-33-38(32)49-41(47-33)39-30-13-16-31(20-30)53(39)43(55)37(25(3)4)51-45(57)59-6;1-22(2)33(49-40(55)57-5)38(53)51-21-58(6,7)19-32(51)35-44-18-30(47-35)25-10-8-24(9-11-25)26-12-14-28-27(16-26)13-15-29-34(28)48-36(46-29)31-17-41(42,43)20-50(31)37(52)23(3)45-39(54)56-4/h9-16,19,21,24-25,31,34-39,41H,17-18,20,22-23H2,1-8H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);9-12,14-15,17-19,21,24-25,30-31,35-37,39H,13,16,20,22-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);8-16,18,22-23,31-33H,17,19-21H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t31-,34+,35+,36+,37-,38+,39+,41+;29-,32+,33+,34+,35-,36+,37+,39+;30-,31+,35-,36-,37-,39-;23-,31-,32-,33-/m1100/s1
InChIKeyKCJDBGQNNCVRRI-OOGHLDHSSA-N
XLogP30.80
TPSA698.56 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003426.23
LogP ≤ 530.80
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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What is the IUPAC name of (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159093491) is (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@@H]7C[C@@H]([C@@H](F)[C@H]7F)N6C(=O)[C@@H](NC(=O)OC6(C)CC6)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.
What is the InChIKey of (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KCJDBGQNNCVRRI-OOGHLDHSSA-N. The full InChI is InChI=1S/C48H58F2N8O6Si.C45H54F2N8O6Si.C45H56N8O6Si.C41H48F2N8O6Si/c1-24(2)38(55-46(61)63-6)44(59)57-23-65(7,8)22-35(57)42-52-32-16-14-29-19-28(13-15-30(29)40(32)54-42)26-9-11-27(12-10-26)33-21-51-43(53-33)41-31-20-34(37(50)36(31)49)58(41)45(60)39(25(3)4)56-47(62)64-48(5)17-18-48;1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6;1-24(2)36(50-44(56)58-5)42(54)52-23-60(7,8)22-35(52)40-46-21-34(48-40)27-11-9-26(10-12-27)28-14-17-32-29(19-28)15-18-33-38(32)49-41(47-33)39-30-13-16-31(20-30)53(39)43(55)37(25(3)4)51-45(57)59-6;1-22(2)33(49-40(55)57-5)38(53)51-21-58(6,7)19-32(51)35-44-18-30(47-35)25-10-8-24(9-11-25)26-12-14-28-27(16-26)13-15-29-34(28)48-36(46-29)31-17-41(42,43)20-50(31)37(52)23(3)45-39(54)56-4/h9-16,19,21,24-25,31,34-39,41H,17-18,20,22-23H2,1-8H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);9-12,14-15,17-19,21,24-25,30-31,35-37,39H,13,16,20,22-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);8-16,18,22-23,31-33H,17,19-21H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t31-,34+,35+,36+,37-,38+,39+,41+;29-,32+,33+,34+,35-,36+,37+,39+;30-,31+,35-,36-,37-,39-;23-,31-,32-,33-/m1100/s1.
What are the key properties of (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3426.23 g/mol, XLogP of 30.80, 40 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[(2S)-1-[(1S,3S,4S,5S,6R)-5,6-difluoro-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S,5S,6R)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(5R)-5-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159093491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).