About acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161330987) has the molecular formula C155H186BBr4ClFN29O27
and a molecular weight of 3272.25 g/mol. Its IUPAC name is acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161330987) is acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(=O)O.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1)C(C)C.N.O=C(CNCl)c1ccc(Br)cc1.[C-]#[N+][C@@H]1C[C@@H](C(=O)NCC(=O)c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.[C-]#[N+][C@]1(F)C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is ZIASLTVFHZTNQD-LALRBPCESA-N. The full InChI is InChI=1S/C45H50FN9O6.C30H39BN4O5.C21H24BrN5O3.C19H21BrN4O2.C19H22BrN3O4.C11H16N2O4.C8H7BrClNO.C2H4O2.H3N/c1-25(2)37(52-43(58)60-6)41(56)54-18-8-9-35(54)39-48-23-34(51-39)32-17-16-30-19-29(14-15-31(30)20-32)27-10-12-28(13-11-27)33-22-49-40(50-33)36-21-45(46,47-5)24-55(36)42(57)38(26(3)4)53-44(59)61-7;1-18(2)25(34-28(37)38-7)27(36)35-14-8-9-24(35)26-32-17-23(33-26)21-11-10-20-16-22(13-12-19(20)15-21)31-39-29(3,4)30(5,6)40-31;1-12(2)18(26-21(29)30-4)20(28)27-11-15(23-3)9-17(27)19-24-10-16(25-19)13-5-7-14(22)8-6-13;1-19(2,3)26-18(25)24-11-14(21-4)9-16(24)17-22-10-15(23-17)12-5-7-13(20)8-6-12;1-19(2,3)27-18(26)23-11-14(21-4)9-15(23)17(25)22-10-16(24)12-5-7-13(20)8-6-12;1-11(2,3)17-10(16)13-6-7(12-4)5-8(13)9(14)15;9-7-3-1-6(2-4-7)8(12)5-11-10;1-2(3)4;/h10-17,19-20,22-23,25-26,35-38H,8-9,18,21,24H2,1-4,6-7H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59);10-13,15-18,24-25H,8-9,14H2,1-7H3,(H,32,33)(H,34,37);5-8,10,12,15,17-18H,9,11H2,1-2,4H3,(H,24,25)(H,26,29);5-8,10,14,16H,9,11H2,1-3H3,(H,22,23);5-8,14-15H,9-11H2,1-3H3,(H,22,25);7-8H,5-6H2,1-3H3,(H,14,15);1-4,11H,5H2;1H3,(H,3,4);1H3/t35-,36-,37-,38-,45+;24-,25-;15-,17+,18+;14-,16+;14-,15+;7-,8+;;;/m001111.../s1.
What are the key properties of acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 3272.25 g/mol, XLogP of 27.78, 32 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;1-(4-bromophenyl)-2-(chloroamino)ethanone;tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-isocyanopyrrolidine-1-carboxylate;(2S,4R)-4-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-fluoro-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161330987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).