methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C218H279ClF16N40O30 — CID 157209272

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(F)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(Cl)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H57F3N8O6.C44H53F3N8O6.C43H56ClF3N8O6.C43H56F4N8O6.C43H57F3N8O6/c1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27;2*1-25(2)34(50-41(59)60-7)38(56)55-24-26(3)22-32(55)37-49-35(36(44)51-37)28-10-8-27(9-11-28)31-13-12-29(23-33(31)61-43(45,46)47)48-40(58)54-20-18-52(19-21-54)30-14-16-53(17-15-30)39(57)42(4,5)6;1-26(2)36(50-41(58)59-7)38(55)54-25-27(3)22-34(54)37-47-24-33(49-37)29-10-8-28(9-11-29)32-13-12-30(23-35(32)60-43(44,45)46)48-40(57)53-20-18-51(19-21-53)31-14-16-52(17-15-31)39(56)42(4,5)6/h8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59);2*8-13,23,25-26,30,32,34H,14-22,24H2,1-7H3,(H,48,58)(H,49,51)(H,50,59);8-13,23-24,26-27,31,34,36H,14-22,25H2,1-7H3,(H,47,49)(H,48,57)(H,50,58)/t27-,35-,37-;26-,35-,37-;26-,32-,34-;26-,32-,34?;27-,34-,36-/m00000/s1
InChIKeyARRZQMADXBZGAV-WAKSBHOZSA-N
MW4279.30 g/mol
LogP37.03
Rot. Bonds44

About methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157209272) has the molecular formula C218H279ClF16N40O30 and a molecular weight of 4279.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157209272
Molecular FormulaC218H279ClF16N40O30
Molecular Weight4279.30 g/mol
Exact Mass4276.10
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(F)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(Cl)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H57F3N8O6.C44H53F3N8O6.C43H56ClF3N8O6.C43H56F4N8O6.C43H57F3N8O6/c1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27;2*1-25(2)34(50-41(59)60-7)38(56)55-24-26(3)22-32(55)37-49-35(36(44)51-37)28-10-8-27(9-11-28)31-13-12-29(23-33(31)61-43(45,46)47)48-40(58)54-20-18-52(19-21-54)30-14-16-53(17-15-30)39(57)42(4,5)6;1-26(2)36(50-41(58)59-7)38(55)54-25-27(3)22-34(54)37-47-24-33(49-37)29-10-8-28(9-11-29)32-13-12-30(23-35(32)60-43(44,45)46)48-40(57)53-20-18-51(19-21-53)31-14-16-52(17-15-31)39(56)42(4,5)6/h8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59);2*8-13,23,25-26,30,32,34H,14-22,24H2,1-7H3,(H,48,58)(H,49,51)(H,50,59);8-13,23-24,26-27,31,34,36H,14-22,25H2,1-7H3,(H,47,49)(H,48,57)(H,50,58)/t27-,35-,37-;26-,35-,37-;26-,32-,34-;26-,32-,34?;27-,34-,36-/m00000/s1
InChIKeyARRZQMADXBZGAV-WAKSBHOZSA-N
XLogP37.03
TPSA762.20 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds44
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004279.30
LogP ≤ 537.03
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157209272) is methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(F)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)c(Cl)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCN(C5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ARRZQMADXBZGAV-WAKSBHOZSA-N. The full InChI is InChI=1S/C45H57F3N8O6.C44H53F3N8O6.C43H56ClF3N8O6.C43H56F4N8O6.C43H57F3N8O6/c1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27;2*1-25(2)34(50-41(59)60-7)38(56)55-24-26(3)22-32(55)37-49-35(36(44)51-37)28-10-8-27(9-11-28)31-13-12-29(23-33(31)61-43(45,46)47)48-40(58)54-20-18-52(19-21-54)30-14-16-53(17-15-30)39(57)42(4,5)6;1-26(2)36(50-41(58)59-7)38(55)54-25-27(3)22-34(54)37-47-24-33(49-37)29-10-8-28(9-11-29)32-13-12-30(23-35(32)60-43(44,45)46)48-40(57)53-20-18-51(19-21-53)31-14-16-52(17-15-31)39(56)42(4,5)6/h8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59);2*8-13,23,25-26,30,32,34H,14-22,24H2,1-7H3,(H,48,58)(H,49,51)(H,50,59);8-13,23-24,26-27,31,34,36H,14-22,25H2,1-7H3,(H,47,49)(H,48,57)(H,50,58)/t27-,35-,37-;26-,35-,37-;26-,32-,34-;26-,32-,34?;27-,34-,36-/m00000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4279.30 g/mol, XLogP of 37.03, 44 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157209272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).