CID 158639529

C280H298BBr2K2N38O30P4Pd- — CID 158639529

IUPAC—
SMILESCC[C@H](NC(=O)OC)C(=O)O.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.O=[C-]OO.[C-]#[N+][C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@H](CC)NC(=O)OC)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)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)OC(C)(C)C)C1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H51N9O6.C45H50N8O5.C40H42N8O3.C26H29BrN4O3.C25H33BN4O4.C19H21BrN4O2.4C18H15P.C6H11NO4.CHO3.2K.Pd/c1-7-34(52-44(58)60-5)42(56)54-24-33(47-4)20-37(54)40-48-22-35(50-40)28-10-8-27(9-11-28)29-12-13-31-19-32(15-14-30(31)18-29)36-23-49-41(51-36)38-21-46(16-17-46)25-55(38)43(57)39(26(2)3)53-45(59)61-6;1-26(2)38(51-42(55)57-7)41(54)53-25-45(16-17-45)21-37(53)40-48-23-35(50-40)32-15-14-30-18-29(12-13-31(30)19-32)27-8-10-28(11-9-27)34-22-47-39(49-34)36-20-33(46-6)24-52(36)43(56)58-44(3,4)5;1-23(2)35(47-39(50)51-4)38(49)48-22-40(13-14-40)18-34(48)37-44-21-33(46-37)29-12-11-27-15-26(9-10-28(27)16-29)24-5-7-25(8-6-24)32-20-43-36(45-32)31-17-30(41-3)19-42-31;1-15(2)22(30-25(33)34-3)24(32)31-14-26(8-9-26)12-21(31)23-28-13-20(29-23)18-5-4-17-11-19(27)7-6-16(17)10-18;1-23(2,3)32-22(31)30-15-18(27-8)13-20(30)21-28-14-19(29-21)16-9-11-17(12-10-16)26-33-24(4,5)25(6,7)34-26;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;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4(5(8)9)7-6(10)11-2;2-1-4-3;;;/h8-15,18-19,22-23,26,33-34,37-39H,7,16-17,20-21,24-25H2,1-3,5-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);8-15,18-19,22-23,26,33,36-38H,16-17,20-21,24-25H2,1-5,7H3,(H,47,49)(H,48,50)(H,51,55);5-12,15-16,20-21,23,30-31,34-35,42H,13-14,17-19,22H2,1-2,4H3,(H,43,45)(H,44,46)(H,47,50);4-7,10-11,13,15,21-22H,8-9,12,14H2,1-3H3,(H,28,29)(H,30,33);9-12,14,18,20H,13,15H2,1-7H3,(H,28,29);5-8,10,14,16H,9,11H2,1-3H3,(H,22,23);4*1-15H;4H,3H2,1-2H3,(H,7,10)(H,8,9);3H;;;/q;;;;;;;;;;;-1;;;/t33-,34-,37-,38-,39-;33-,36-,37-,38-;30-,31-,34-,35-;21-,22-;18-,20-;14-,16-;;;;;4-;;;;/m000000....0..../s1
InChIKeyFWOIVXRERXXTCK-XLCBCYJBSA-N
MW5154.83 g/mol
LogP50.50
Rot. Bonds53

About CID 158639529

CID 158639529 (PubChem CID 158639529) has the molecular formula C280H298BBr2K2N38O30P4Pd- and a molecular weight of 5154.83 g/mol.

Molecular Properties

Compound NameCID 158639529
PubChem CID158639529
Molecular FormulaC280H298BBr2K2N38O30P4Pd-
Molecular Weight5154.83 g/mol
Exact Mass5148.87
IUPAC Name—
SMILESCC[C@H](NC(=O)OC)C(=O)O.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.O=[C-]OO.[C-]#[N+][C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@H](CC)NC(=O)OC)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)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)OC(C)(C)C)C1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H51N9O6.C45H50N8O5.C40H42N8O3.C26H29BrN4O3.C25H33BN4O4.C19H21BrN4O2.4C18H15P.C6H11NO4.CHO3.2K.Pd/c1-7-34(52-44(58)60-5)42(56)54-24-33(47-4)20-37(54)40-48-22-35(50-40)28-10-8-27(9-11-28)29-12-13-31-19-32(15-14-30(31)18-29)36-23-49-41(51-36)38-21-46(16-17-46)25-55(38)43(57)39(26(2)3)53-45(59)61-6;1-26(2)38(51-42(55)57-7)41(54)53-25-45(16-17-45)21-37(53)40-48-23-35(50-40)32-15-14-30-18-29(12-13-31(30)19-32)27-8-10-28(11-9-27)34-22-47-39(49-34)36-20-33(46-6)24-52(36)43(56)58-44(3,4)5;1-23(2)35(47-39(50)51-4)38(49)48-22-40(13-14-40)18-34(48)37-44-21-33(46-37)29-12-11-27-15-26(9-10-28(27)16-29)24-5-7-25(8-6-24)32-20-43-36(45-32)31-17-30(41-3)19-42-31;1-15(2)22(30-25(33)34-3)24(32)31-14-26(8-9-26)12-21(31)23-28-13-20(29-23)18-5-4-17-11-19(27)7-6-16(17)10-18;1-23(2,3)32-22(31)30-15-18(27-8)13-20(30)21-28-14-19(29-21)16-9-11-17(12-10-16)26-33-24(4,5)25(6,7)34-26;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;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4(5(8)9)7-6(10)11-2;2-1-4-3;;;/h8-15,18-19,22-23,26,33-34,37-39H,7,16-17,20-21,24-25H2,1-3,5-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);8-15,18-19,22-23,26,33,36-38H,16-17,20-21,24-25H2,1-5,7H3,(H,47,49)(H,48,50)(H,51,55);5-12,15-16,20-21,23,30-31,34-35,42H,13-14,17-19,22H2,1-2,4H3,(H,43,45)(H,44,46)(H,47,50);4-7,10-11,13,15,21-22H,8-9,12,14H2,1-3H3,(H,28,29)(H,30,33);9-12,14,18,20H,13,15H2,1-7H3,(H,28,29);5-8,10,14,16H,9,11H2,1-3H3,(H,22,23);4*1-15H;4H,3H2,1-2H3,(H,7,10)(H,8,9);3H;;;/q;;;;;;;;;;;-1;;;/t33-,34-,37-,38-,39-;33-,36-,37-,38-;30-,31-,34-,35-;21-,22-;18-,20-;14-,16-;;;;;4-;;;;/m000000....0..../s1
InChIKeyFWOIVXRERXXTCK-XLCBCYJBSA-N
XLogP50.50
TPSA814.39 Ų
H-Bond Donors18
H-Bond Acceptors39
Rotatable Bonds53
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005154.83
LogP ≤ 550.50
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1039

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-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-isocyano-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-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-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
CID 158766832
tert-butyl (6S)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 159016048
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
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
CID 157158016
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-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 158429263
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-isocyano-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158964275
5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;1-(4-bromophenyl)-2-chloroethanone;tert-butyl (6S)-6-[4-(4-bromophenyl)-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 161100982
sodium;hydride;hydroperoxymethanone;methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
CID 158148070
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[(2S,3S)-1-[(2S,4S)-4-ethyl-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 146519277
5-(6-bromonaphthalen-2-yl)-2-cyclopentyl-1H-imidazole;tert-butyl 2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(dimethylamino)-2-phenylacetic acid;4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160861562
methyl N-[1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146519276

Frequently Asked Questions

What is the IUPAC name of CID 158639529?
The IUPAC name of CID 158639529 (CID 158639529) is not available.
What is the SMILES notation for CID 158639529?
The canonical SMILES for CID 158639529 is CC[C@H](NC(=O)OC)C(=O)O.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.O=[C-]OO.[C-]#[N+][C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@H](CC)NC(=O)OC)C1.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)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)OC(C)(C)C)C1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158639529?
The InChIKey is FWOIVXRERXXTCK-XLCBCYJBSA-N. The full InChI is InChI=1S/C46H51N9O6.C45H50N8O5.C40H42N8O3.C26H29BrN4O3.C25H33BN4O4.C19H21BrN4O2.4C18H15P.C6H11NO4.CHO3.2K.Pd/c1-7-34(52-44(58)60-5)42(56)54-24-33(47-4)20-37(54)40-48-22-35(50-40)28-10-8-27(9-11-28)29-12-13-31-19-32(15-14-30(31)18-29)36-23-49-41(51-36)38-21-46(16-17-46)25-55(38)43(57)39(26(2)3)53-45(59)61-6;1-26(2)38(51-42(55)57-7)41(54)53-25-45(16-17-45)21-37(53)40-48-23-35(50-40)32-15-14-30-18-29(12-13-31(30)19-32)27-8-10-28(11-9-27)34-22-47-39(49-34)36-20-33(46-6)24-52(36)43(56)58-44(3,4)5;1-23(2)35(47-39(50)51-4)38(49)48-22-40(13-14-40)18-34(48)37-44-21-33(46-37)29-12-11-27-15-26(9-10-28(27)16-29)24-5-7-25(8-6-24)32-20-43-36(45-32)31-17-30(41-3)19-42-31;1-15(2)22(30-25(33)34-3)24(32)31-14-26(8-9-26)12-21(31)23-28-13-20(29-23)18-5-4-17-11-19(27)7-6-16(17)10-18;1-23(2,3)32-22(31)30-15-18(27-8)13-20(30)21-28-14-19(29-21)16-9-11-17(12-10-16)26-33-24(4,5)25(6,7)34-26;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;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4(5(8)9)7-6(10)11-2;2-1-4-3;;;/h8-15,18-19,22-23,26,33-34,37-39H,7,16-17,20-21,24-25H2,1-3,5-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);8-15,18-19,22-23,26,33,36-38H,16-17,20-21,24-25H2,1-5,7H3,(H,47,49)(H,48,50)(H,51,55);5-12,15-16,20-21,23,30-31,34-35,42H,13-14,17-19,22H2,1-2,4H3,(H,43,45)(H,44,46)(H,47,50);4-7,10-11,13,15,21-22H,8-9,12,14H2,1-3H3,(H,28,29)(H,30,33);9-12,14,18,20H,13,15H2,1-7H3,(H,28,29);5-8,10,14,16H,9,11H2,1-3H3,(H,22,23);4*1-15H;4H,3H2,1-2H3,(H,7,10)(H,8,9);3H;;;/q;;;;;;;;;;;-1;;;/t33-,34-,37-,38-,39-;33-,36-,37-,38-;30-,31-,34-,35-;21-,22-;18-,20-;14-,16-;;;;;4-;;;;/m000000....0..../s1.
What are the key properties of CID 158639529?
CID 158639529 has a molecular weight of 5154.83 g/mol, XLogP of 50.50, 53 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158639529 is sourced from PubChem (CID 158639529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).