About [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
[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 (PubChem CID 160846933) has the molecular formula C145H189N25O18
and a molecular weight of 2570.26 g/mol. Its IUPAC name is [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.
Frequently Asked Questions
What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)[C@H](NC(=O)C1(OC(=O)N2CCC2)CC1)C1=Nc2ccc(-c3cnc(-c4ccc5nc([C@@H](NC(=O)C6(OC(=O)N7CCC7)CC6)C(C)(C)C)[nH]c5c4)cn3)cc2C1.CN(C)C(=O)OC(C)(C(=O)N[C@H](C1=Nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5c4)cc3)cc2C1)C(C)(C)C)C1(C)CC1.CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3cnc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)cn3)cc2C1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is SITKFTVUALIUKQ-UUUXFBNUSA-N. The full InChI is InChI=1S/C51H67N7O6.C49H69N9O6.C45H53N9O6/c1-46(2,3)39(55-42(59)50(9,48(7)23-24-48)63-44(61)57(11)12)38-29-34-27-32(19-21-35(34)52-38)30-15-17-31(18-16-30)33-20-22-36-37(28-33)54-41(53-36)40(47(4,5)6)56-43(60)51(10,49(8)25-26-49)64-45(62)58(13)14;1-44(2,3)37(55-40(59)48(13,46(7,8)9)63-42(61)57(15)16)34-25-30-23-28(19-21-31(30)52-34)35-26-51-36(27-50-35)29-20-22-32-33(24-29)54-39(53-32)38(45(4,5)6)56-41(60)49(14,47(10,11)12)64-43(62)58(17)18;1-42(2,3)35(51-38(55)44(13-14-44)59-40(57)53-17-7-18-53)32-23-28-21-26(9-11-29(28)48-32)33-24-47-34(25-46-33)27-10-12-30-31(22-27)50-37(49-30)36(43(4,5)6)52-39(56)45(15-16-45)60-41(58)54-19-8-20-54/h15-22,27-28,39-40H,23-26,29H2,1-14H3,(H,53,54)(H,55,59)(H,56,60);19-24,26-27,37-38H,25H2,1-18H3,(H,53,54)(H,55,59)(H,56,60);9-12,21-22,24-25,35-36H,7-8,13-20,23H2,1-6H3,(H,49,50)(H,51,55)(H,52,56)/t39-,40-,50?,51?;37-,38-,48+,49+;35-,36-/m111/s1.
What are the key properties of [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?
[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 has a molecular weight of 2570.26 g/mol, XLogP of 25.63, 32 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160846933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).