[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

C196H260N32O24 — CID 159797284

IUPAC[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
SMILESCC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3)cc2C1.CCC(OC(=O)N(C)C)(C(=O)N[C@H](c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H](NC(=O)C(CC)(OC(=O)N(C)C)C5(C)CC5)C(C)(C)C)[nH]4)cn3)cc2)[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)C[C@H](c1nc2ccc(-c3cnc(-c4ccc5c(c4)CC([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C4(C)CC4)C(C)(C)C)=N5)cn3)cc2[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2C1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H71N7O6.C50H66N8O6.C48H68N10O6.C47H55N7O6/c1-46(2,3)39(55-42(59)50(13,48(7,8)9)63-44(61)57(15)16)38-29-34-27-32(23-25-35(34)52-38)30-19-21-31(22-20-30)33-24-26-36-37(28-33)54-41(53-36)40(47(4,5)6)56-43(60)51(14,49(10,11)12)64-45(62)58(17)18;1-45(2,3)32(26-39(59)49(9,47(7)19-20-47)63-43(61)57(11)12)41-54-34-18-16-30(24-35(34)55-41)38-28-51-37(27-52-38)29-15-17-33-31(23-29)25-36(53-33)40(46(4,5)6)56-42(60)50(10,48(8)21-22-48)64-44(62)58(13)14;1-15-47(45(9)21-22-45,63-41(61)57(11)12)39(59)55-35(43(3,4)5)37-51-26-32(53-37)30-19-17-29(18-20-30)31-25-50-33(27-49-31)34-28-52-38(54-34)36(44(6,7)8)56-40(60)48(16-2,46(10)23-24-46)64-42(62)58(13)14;1-44(2,3)37(51-40(55)46(17-18-46)59-42(57)53-21-7-22-53)36-27-32-25-30(13-15-33(32)48-36)28-9-11-29(12-10-28)31-14-16-34-35(26-31)50-39(49-34)38(45(4,5)6)52-41(56)47(19-20-47)60-43(58)54-23-8-24-54/h19-28,39-40H,29H2,1-18H3,(H,53,54)(H,55,59)(H,56,60);15-18,23-24,27-28,32,40H,19-22,25-26H2,1-14H3,(H,54,55)(H,56,60);17-20,25-28,35-36H,15-16,21-24H2,1-14H3,(H,51,53)(H,52,54)(H,55,59)(H,56,60);9-16,25-26,37-38H,7-8,17-24,27H2,1-6H3,(H,49,50)(H,51,55)(H,52,56)/t39-,40-,50+,51+;32-,40-,49+,50+;35-,36-,47?,48?;37-,38-/m1111/s1
InChIKeyNJIITZNNUBKAIK-PFMASGPASA-N
MW3448.44 g/mol
LogP36.35
Rot. Bonds48

About [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

[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 (PubChem CID 159797284) has the molecular formula C196H260N32O24 and a molecular weight of 3448.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159797284
Molecular FormulaC196H260N32O24
Molecular Weight3448.44 g/mol
Exact Mass3446.01
IUPAC Name[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
SMILESCC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3)cc2C1.CCC(OC(=O)N(C)C)(C(=O)N[C@H](c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H](NC(=O)C(CC)(OC(=O)N(C)C)C5(C)CC5)C(C)(C)C)[nH]4)cn3)cc2)[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)C[C@H](c1nc2ccc(-c3cnc(-c4ccc5c(c4)CC([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C4(C)CC4)C(C)(C)C)=N5)cn3)cc2[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2C1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H71N7O6.C50H66N8O6.C48H68N10O6.C47H55N7O6/c1-46(2,3)39(55-42(59)50(13,48(7,8)9)63-44(61)57(15)16)38-29-34-27-32(23-25-35(34)52-38)30-19-21-31(22-20-30)33-24-26-36-37(28-33)54-41(53-36)40(47(4,5)6)56-43(60)51(14,49(10,11)12)64-45(62)58(17)18;1-45(2,3)32(26-39(59)49(9,47(7)19-20-47)63-43(61)57(11)12)41-54-34-18-16-30(24-35(34)55-41)38-28-51-37(27-52-38)29-15-17-33-31(23-29)25-36(53-33)40(46(4,5)6)56-42(60)50(10,48(8)21-22-48)64-44(62)58(13)14;1-15-47(45(9)21-22-45,63-41(61)57(11)12)39(59)55-35(43(3,4)5)37-51-26-32(53-37)30-19-17-29(18-20-30)31-25-50-33(27-49-31)34-28-52-38(54-34)36(44(6,7)8)56-40(60)48(16-2,46(10)23-24-46)64-42(62)58(13)14;1-44(2,3)37(51-40(55)46(17-18-46)59-42(57)53-21-7-22-53)36-27-32-25-30(13-15-33(32)48-36)28-9-11-29(12-10-28)31-14-16-34-35(26-31)50-39(49-34)38(45(4,5)6)52-41(56)47(19-20-47)60-43(58)54-23-8-24-54/h19-28,39-40H,29H2,1-18H3,(H,53,54)(H,55,59)(H,56,60);15-18,23-24,27-28,32,40H,19-22,25-26H2,1-14H3,(H,54,55)(H,56,60);17-20,25-28,35-36H,15-16,21-24H2,1-14H3,(H,51,53)(H,52,54)(H,55,59)(H,56,60);9-16,25-26,37-38H,7-8,17-24,27H2,1-6H3,(H,49,50)(H,51,55)(H,52,56)/t39-,40-,50+,51+;32-,40-,49+,50+;35-,36-,47?,48?;37-,38-/m1111/s1
InChIKeyNJIITZNNUBKAIK-PFMASGPASA-N
XLogP36.35
TPSA689.13 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003448.44
LogP ≤ 536.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze [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 with MolForge

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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-[(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
[(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-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
CID 135301315
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
[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
[(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
[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate
CID 126560617
2-hydroxy-N-[1-[5-[4-[4-[2-[1-[[2-hydroxy-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(1-methylcyclopropyl)propanamide
CID 123863270
tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 123518686
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134571093
ethyl N-[1-[[(1S)-2,2-dimethyl-1-[5-(4-methylphenyl)-1H-imidazol-2-yl]propyl]carbamoyl]cyclohexyl]carbamate
CID 130455649

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cc3)cc2C1.CCC(OC(=O)N(C)C)(C(=O)N[C@H](c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H](NC(=O)C(CC)(OC(=O)N(C)C)C5(C)CC5)C(C)(C)C)[nH]4)cn3)cc2)[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)C[C@H](c1nc2ccc(-c3cnc(-c4ccc5c(c4)CC([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C4(C)CC4)C(C)(C)C)=N5)cn3)cc2[nH]1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cc3)cc2C1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is NJIITZNNUBKAIK-PFMASGPASA-N. The full InChI is InChI=1S/C51H71N7O6.C50H66N8O6.C48H68N10O6.C47H55N7O6/c1-46(2,3)39(55-42(59)50(13,48(7,8)9)63-44(61)57(15)16)38-29-34-27-32(23-25-35(34)52-38)30-19-21-31(22-20-30)33-24-26-36-37(28-33)54-41(53-36)40(47(4,5)6)56-43(60)51(14,49(10,11)12)64-45(62)58(17)18;1-45(2,3)32(26-39(59)49(9,47(7)19-20-47)63-43(61)57(11)12)41-54-34-18-16-30(24-35(34)55-41)38-28-51-37(27-52-38)29-15-17-33-31(23-29)25-36(53-33)40(46(4,5)6)56-42(60)50(10,48(8)21-22-48)64-44(62)58(13)14;1-15-47(45(9)21-22-45,63-41(61)57(11)12)39(59)55-35(43(3,4)5)37-51-26-32(53-37)30-19-17-29(18-20-30)31-25-50-33(27-49-31)34-28-52-38(54-34)36(44(6,7)8)56-40(60)48(16-2,46(10)23-24-46)64-42(62)58(13)14;1-44(2,3)37(51-40(55)46(17-18-46)59-42(57)53-21-7-22-53)36-27-32-25-30(13-15-33(32)48-36)28-9-11-29(12-10-28)31-14-16-34-35(26-31)50-39(49-34)38(45(4,5)6)52-41(56)47(19-20-47)60-43(58)54-23-8-24-54/h19-28,39-40H,29H2,1-18H3,(H,53,54)(H,55,59)(H,56,60);15-18,23-24,27-28,32,40H,19-22,25-26H2,1-14H3,(H,54,55)(H,56,60);17-20,25-28,35-36H,15-16,21-24H2,1-14H3,(H,51,53)(H,52,54)(H,55,59)(H,56,60);9-16,25-26,37-38H,7-8,17-24,27H2,1-6H3,(H,49,50)(H,51,55)(H,52,56)/t39-,40-,50+,51+;32-,40-,49+,50+;35-,36-,47?,48?;37-,38-/m1111/s1.
What are the key properties of [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?
[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 has a molecular weight of 3448.44 g/mol, XLogP of 36.35, 48 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159797284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).