[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate

C243H310F7N33O26 — CID 159052211

IUPAC[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate
SMILESC=C(OC)N(C)C1(C(=O)N[C@H](C2=Nc3ccc(-c4ccc(-c5ccc6nc([C@@H](NC(=O)C7(N(C)C(=O)OC)CC7)C(C)(C)C)[nH]c6c5)cc4)cc3C2)C(C)(C)C)CC1.C=C(O[C@@](C)(C(=O)N[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](CC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C(C)(C)C)N(C)C.CC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](CC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3OC(F)(F)F)cc2C1.CC(C)CC(C)(C)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C.CN(C)C(=O)OC(C)(C(=O)C[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C1(C)CC1
InChIInChI=1S/C52H71F2N7O5.C51H65F2N7O6.C49H55F3N6O7.C46H57N7O5.C45H62N6O3/c1-29(60(16)17)65-52(15,50(11,12)13)45(63)59-42(48(5,6)7)44-56-38-23-21-31(25-40(38)58-44)33-27-35(53)32(26-36(33)54)30-20-22-37-39(24-30)57-43(55-37)34(47(2,3)4)28-41(62)51(14,49(8,9)10)66-46(64)61(18)19;1-46(2,3)32(27-39(61)50(9,48(7)19-20-48)65-44(63)59(11)12)41-54-35-17-15-28(23-37(35)56-41)30-25-34(53)31(26-33(30)52)29-16-18-36-38(24-29)57-42(55-36)40(47(4,5)6)58-43(62)51(10,49(8)21-22-49)66-45(64)60(13)14;1-45(2,3)33(27-39(59)47(15-16-47)64-43(61)57-19-7-20-57)41-54-35-14-10-28(24-36(35)55-41)29-9-12-32(38(26-29)63-49(50,51)52)30-11-13-34-31(23-30)25-37(53-34)40(46(4,5)6)56-42(60)48(17-18-48)65-44(62)58-21-8-22-58;1-27(57-10)52(8)45(20-21-45)40(54)50-37(43(2,3)4)36-26-32-24-30(16-18-33(32)47-36)28-12-14-29(15-13-28)31-17-19-34-35(25-31)49-39(48-34)38(44(5,6)7)51-41(55)46(22-23-46)53(9)42(56)58-11;1-26(2)24-44(11,12)40(52)50-36(42(5,6)7)38-46-32-20-18-30(22-34(32)48-38)28-14-16-29(17-15-28)31-19-21-33-35(23-31)49-39(47-33)37(43(8,9)10)51-41(53)45(13,54)25-27(3)4/h20-27,34,42H,1,28H2,2-19H3,(H,55,57)(H,56,58)(H,59,63);15-18,23-26,32,40H,19-22,27H2,1-14H3,(H,54,56)(H,55,57)(H,58,62);9-14,23-24,26,33,40H,7-8,15-22,25,27H2,1-6H3,(H,54,55)(H,56,60);12-19,24-25,37-38H,1,20-23,26H2,2-11H3,(H,48,49)(H,50,54)(H,51,55);14-23,26-27,36-37,54H,24-25H2,1-13H3,(H,46,48)(H,47,49)(H,50,52)(H,51,53)/t34-,42-,51+,52+;32-,40-,50?,51?;33-,40-;37-,38-;36-,37-,45?/m11111/s1
InChIKeyJXKDFXANQPQEMT-ASHINDOISA-N
MW4242.34 g/mol
LogP50.47
Rot. Bonds62

About [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate

[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate (PubChem CID 159052211) has the molecular formula C243H310F7N33O26 and a molecular weight of 4242.34 g/mol. Its IUPAC name is [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Name[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate
PubChem CID159052211
Molecular FormulaC243H310F7N33O26
Molecular Weight4242.34 g/mol
Exact Mass4239.38
IUPAC Name[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate
SMILESC=C(OC)N(C)C1(C(=O)N[C@H](C2=Nc3ccc(-c4ccc(-c5ccc6nc([C@@H](NC(=O)C7(N(C)C(=O)OC)CC7)C(C)(C)C)[nH]c6c5)cc4)cc3C2)C(C)(C)C)CC1.C=C(O[C@@](C)(C(=O)N[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](CC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C(C)(C)C)N(C)C.CC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](CC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3OC(F)(F)F)cc2C1.CC(C)CC(C)(C)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C.CN(C)C(=O)OC(C)(C(=O)C[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C1(C)CC1
InChIInChI=1S/C52H71F2N7O5.C51H65F2N7O6.C49H55F3N6O7.C46H57N7O5.C45H62N6O3/c1-29(60(16)17)65-52(15,50(11,12)13)45(63)59-42(48(5,6)7)44-56-38-23-21-31(25-40(38)58-44)33-27-35(53)32(26-36(33)54)30-20-22-37-39(24-30)57-43(55-37)34(47(2,3)4)28-41(62)51(14,49(8,9)10)66-46(64)61(18)19;1-46(2,3)32(27-39(61)50(9,48(7)19-20-48)65-44(63)59(11)12)41-54-35-17-15-28(23-37(35)56-41)30-25-34(53)31(26-33(30)52)29-16-18-36-38(24-29)57-42(55-36)40(47(4,5)6)58-43(62)51(10,49(8)21-22-49)66-45(64)60(13)14;1-45(2,3)33(27-39(59)47(15-16-47)64-43(61)57-19-7-20-57)41-54-35-14-10-28(24-36(35)55-41)29-9-12-32(38(26-29)63-49(50,51)52)30-11-13-34-31(23-30)25-37(53-34)40(46(4,5)6)56-42(60)48(17-18-48)65-44(62)58-21-8-22-58;1-27(57-10)52(8)45(20-21-45)40(54)50-37(43(2,3)4)36-26-32-24-30(16-18-33(32)47-36)28-12-14-29(15-13-28)31-17-19-34-35(25-31)49-39(48-34)38(44(5,6)7)51-41(55)46(22-23-46)53(9)42(56)58-11;1-26(2)24-44(11,12)40(52)50-36(42(5,6)7)38-46-32-20-18-30(22-34(32)48-38)28-14-16-29(17-15-28)31-19-21-33-35(23-31)49-39(47-33)37(43(8,9)10)51-41(53)45(13,54)25-27(3)4/h20-27,34,42H,1,28H2,2-19H3,(H,55,57)(H,56,58)(H,59,63);15-18,23-26,32,40H,19-22,27H2,1-14H3,(H,54,56)(H,55,57)(H,58,62);9-14,23-24,26,33,40H,7-8,15-22,25,27H2,1-6H3,(H,54,55)(H,56,60);12-19,24-25,37-38H,1,20-23,26H2,2-11H3,(H,48,49)(H,50,54)(H,51,55);14-23,26-27,36-37,54H,24-25H2,1-13H3,(H,46,48)(H,47,49)(H,50,52)(H,51,53)/t34-,42-,51+,52+;32-,40-,50?,51?;33-,40-;37-,38-;36-,37-,45?/m11111/s1
InChIKeyJXKDFXANQPQEMT-ASHINDOISA-N
XLogP50.47
TPSA740.71 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds62
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004242.34
LogP ≤ 550.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Analyze [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[(1S)-1-[5-[5-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrazin-2-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl] azetidine-1-carboxylate;[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate;[(2R)-1-[[(1S)-1-[5-[5-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrazin-2-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 160846933
[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-3H-indol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl] azetidine-1-carboxylate;[1-[[(1S)-1-[5-[4-[5-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)butanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxobutan-2-yl] N,N-dimethylcarbamate;[(2R,5S)-5-[6-[5-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]pyrazin-2-yl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;[(2R)-1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 159797284
[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 161463941
[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
CID 126561251
2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide
CID 126561253
[(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 135301224
N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide
CID 160547222
tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 160574184
methyl N-[(2S)-1-[(2S)-2-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67313171
4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159718460
4,7-bis[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-indene-2,1'-cyclopentane]-1-one;tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-oxospiro[3H-indene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(7-methyl-1-oxospiro[3H-indene-2,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
CID 159193028
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;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 158003588

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The IUPAC name of [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate (CID 159052211) is [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate.
What is the SMILES notation for [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The canonical SMILES for [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate is C=C(OC)N(C)C1(C(=O)N[C@H](C2=Nc3ccc(-c4ccc(-c5ccc6nc([C@@H](NC(=O)C7(N(C)C(=O)OC)CC7)C(C)(C)C)[nH]c6c5)cc4)cc3C2)C(C)(C)C)CC1.C=C(O[C@@](C)(C(=O)N[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](CC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C(C)(C)C)N(C)C.CC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](CC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3OC(F)(F)F)cc2C1.CC(C)CC(C)(C)C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(O)CC(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C.CN(C)C(=O)OC(C)(C(=O)C[C@H](c1nc2ccc(-c3cc(F)c(-c4ccc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)(C)C)C1(C)CC1.
What is the InChIKey of [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The InChIKey is JXKDFXANQPQEMT-ASHINDOISA-N. The full InChI is InChI=1S/C52H71F2N7O5.C51H65F2N7O6.C49H55F3N6O7.C46H57N7O5.C45H62N6O3/c1-29(60(16)17)65-52(15,50(11,12)13)45(63)59-42(48(5,6)7)44-56-38-23-21-31(25-40(38)58-44)33-27-35(53)32(26-36(33)54)30-20-22-37-39(24-30)57-43(55-37)34(47(2,3)4)28-41(62)51(14,49(8,9)10)66-46(64)61(18)19;1-46(2,3)32(27-39(61)50(9,48(7)19-20-48)65-44(63)59(11)12)41-54-35-17-15-28(23-37(35)56-41)30-25-34(53)31(26-33(30)52)29-16-18-36-38(24-29)57-42(55-36)40(47(4,5)6)58-43(62)51(10,49(8)21-22-49)66-45(64)60(13)14;1-45(2,3)33(27-39(59)47(15-16-47)64-43(61)57-19-7-20-57)41-54-35-14-10-28(24-36(35)55-41)29-9-12-32(38(26-29)63-49(50,51)52)30-11-13-34-31(23-30)25-37(53-34)40(46(4,5)6)56-42(60)48(17-18-48)65-44(62)58-21-8-22-58;1-27(57-10)52(8)45(20-21-45)40(54)50-37(43(2,3)4)36-26-32-24-30(16-18-33(32)47-36)28-12-14-29(15-13-28)31-17-19-34-35(25-31)49-39(48-34)38(44(5,6)7)51-41(55)46(22-23-46)53(9)42(56)58-11;1-26(2)24-44(11,12)40(52)50-36(42(5,6)7)38-46-32-20-18-30(22-34(32)48-38)28-14-16-29(17-15-28)31-19-21-33-35(23-31)49-39(47-33)37(43(8,9)10)51-41(53)45(13,54)25-27(3)4/h20-27,34,42H,1,28H2,2-19H3,(H,55,57)(H,56,58)(H,59,63);15-18,23-26,32,40H,19-22,27H2,1-14H3,(H,54,56)(H,55,57)(H,58,62);9-14,23-24,26,33,40H,7-8,15-22,25,27H2,1-6H3,(H,54,55)(H,56,60);12-19,24-25,37-38H,1,20-23,26H2,2-11H3,(H,48,49)(H,50,54)(H,51,55);14-23,26-27,36-37,54H,24-25H2,1-13H3,(H,46,48)(H,47,49)(H,50,52)(H,51,53)/t34-,42-,51+,52+;32-,40-,50?,51?;33-,40-;37-,38-;36-,37-,45?/m11111/s1.
What are the key properties of [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
[1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 4242.34 g/mol, XLogP of 50.47, 62 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-3-[6-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]-3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-4,4-dimethylpentanoyl]cyclopropyl] azetidine-1-carboxylate;[(3R,6S)-6-[6-[4-[2-[(1S)-1-[[(2R)-2-[1-(dimethylamino)ethenoxy]-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2,3,7,7-pentamethyl-4-oxooctan-3-yl] N,N-dimethylcarbamate;[(5S)-5-[6-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,2,4-trimethylpentanamide;methyl N-[1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[1-[1-methoxyethenyl(methyl)amino]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 159052211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).