1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide

C278H452F5I5N31O53+ — CID 158765990

IUPAC1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide
SMILESCCOC(=O)C1CCN(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)O)CC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1C[CH-][N+](C)(CCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc3ccccc3)cc2)C(C)C)CC1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)O)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.I.I.[I-].[I-].[I-]
InChIInChI=1S/C78H114F5N9O13.C74H119N9O13.C72H115N9O13.C17H32NO4.C16H29NO4.C13H23NO4.C8H15NO2.5HI/c1-16-48(8)71(90(12)76(100)56(45(2)3)42-60(95)70(47(6)7)89(10)11)61(103-14)43-63(97)91-35-21-26-57(91)72(104-15)49(9)58(93)41-54(39-50-23-18-17-19-24-50)74(98)86-44-51-28-30-55(31-29-51)87-75(99)53(25-20-34-85-78(84)102)40-59(94)69(46(4)5)88-62(96)27-22-36-92(13)37-32-52(33-38-92)77(101)105-73-67(82)65(80)64(79)66(81)68(73)83;1-17-50(9)68(81(13)72(91)58(47(3)4)44-62(86)67(49(7)8)80(11)12)63(94-15)45-65(88)82-37-23-28-59(82)69(95-16)51(10)60(84)43-56(41-52-25-20-19-21-26-52)70(89)77-46-53-30-32-57(33-31-53)78-71(90)55(27-22-36-76-74(75)93)42-61(85)66(48(5)6)79-64(87)29-24-38-83(14)39-34-54(35-40-83)73(92)96-18-2;1-16-48(8)66(79(12)70(89)56(45(2)3)42-60(84)65(47(6)7)78(10)11)61(93-14)43-63(86)80-35-21-26-57(80)67(94-15)49(9)58(82)41-54(39-50-23-18-17-19-24-50)68(87)75-44-51-28-30-55(31-29-51)76-69(88)53(25-20-34-74-72(73)92)40-59(83)64(46(4)5)77-62(85)27-22-36-81(13)37-32-52(33-38-81)71(90)91;1-6-21-16(20)14-9-12-18(5,13-10-14)11-7-8-15(19)22-17(2,3)4;1-5-20-15(19)13-8-11-17(12-9-13)10-6-7-14(18)21-16(2,3)4;1-3-18-13(17)11-6-9-14(2,10-7-11)8-4-5-12(15)16;1-2-11-8(10)7-3-5-9-6-4-7;;;;;/h17-19,23-24,28-31,45-49,52-54,56-57,61,69-72H,16,20-22,25-27,32-44H2,1-15H3,(H5-,84,85,86,87,88,96,98,99,102);19-21,25-26,30-33,39,47-51,54-56,58-59,63,66-69H,17-18,22-24,27-29,34-38,40-46H2,1-16H3,(H,77,89)(H,78,90)(H,79,87)(H3,75,76,93);17-19,23-24,28-31,45-49,52-54,56-57,61,64-67H,16,20-22,25-27,32-44H2,1-15H3,(H6-,73,74,75,76,77,85,87,88,90,91,92);14H,6-13H2,1-5H3;13H,5-12H2,1-4H3;11H,3-10H2,1-2H3;7,9H,2-6H2,1H3;5*1H/q;;;+1;;;;;;;;/t48-,49-,52?,53+,54+,56-,57-,61+,69-,70-,71-,72+,92?;50-,51-,54?,55+,56+,58-,59-,63+,66-,67-,68-,69+,83?;48-,49-,52?,53+,54+,56-,57-,61+,64-,65-,66-,67+,81?;;;;;;;;;/m000........./s1
InChIKeyBCQRIEKRBHNBPJ-PCAMOXRQSA-N
MW5806.35 g/mol
LogP24.89
Rot. Bonds145

About 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide

1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide (PubChem CID 158765990) has the molecular formula C278H452F5I5N31O53+ and a molecular weight of 5806.35 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide.

Molecular Properties

Compound Name1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide
PubChem CID158765990
Molecular FormulaC278H452F5I5N31O53+
Molecular Weight5806.35 g/mol
Exact Mass5802.88
IUPAC Name1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide
SMILESCCOC(=O)C1CCN(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)O)CC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1C[CH-][N+](C)(CCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc3ccccc3)cc2)C(C)C)CC1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)O)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.I.I.[I-].[I-].[I-]
InChIInChI=1S/C78H114F5N9O13.C74H119N9O13.C72H115N9O13.C17H32NO4.C16H29NO4.C13H23NO4.C8H15NO2.5HI/c1-16-48(8)71(90(12)76(100)56(45(2)3)42-60(95)70(47(6)7)89(10)11)61(103-14)43-63(97)91-35-21-26-57(91)72(104-15)49(9)58(93)41-54(39-50-23-18-17-19-24-50)74(98)86-44-51-28-30-55(31-29-51)87-75(99)53(25-20-34-85-78(84)102)40-59(94)69(46(4)5)88-62(96)27-22-36-92(13)37-32-52(33-38-92)77(101)105-73-67(82)65(80)64(79)66(81)68(73)83;1-17-50(9)68(81(13)72(91)58(47(3)4)44-62(86)67(49(7)8)80(11)12)63(94-15)45-65(88)82-37-23-28-59(82)69(95-16)51(10)60(84)43-56(41-52-25-20-19-21-26-52)70(89)77-46-53-30-32-57(33-31-53)78-71(90)55(27-22-36-76-74(75)93)42-61(85)66(48(5)6)79-64(87)29-24-38-83(14)39-34-54(35-40-83)73(92)96-18-2;1-16-48(8)66(79(12)70(89)56(45(2)3)42-60(84)65(47(6)7)78(10)11)61(93-14)43-63(86)80-35-21-26-57(80)67(94-15)49(9)58(82)41-54(39-50-23-18-17-19-24-50)68(87)75-44-51-28-30-55(31-29-51)76-69(88)53(25-20-34-74-72(73)92)40-59(83)64(46(4)5)77-62(85)27-22-36-81(13)37-32-52(33-38-81)71(90)91;1-6-21-16(20)14-9-12-18(5,13-10-14)11-7-8-15(19)22-17(2,3)4;1-5-20-15(19)13-8-11-17(12-9-13)10-6-7-14(18)21-16(2,3)4;1-3-18-13(17)11-6-9-14(2,10-7-11)8-4-5-12(15)16;1-2-11-8(10)7-3-5-9-6-4-7;;;;;/h17-19,23-24,28-31,45-49,52-54,56-57,61,69-72H,16,20-22,25-27,32-44H2,1-15H3,(H5-,84,85,86,87,88,96,98,99,102);19-21,25-26,30-33,39,47-51,54-56,58-59,63,66-69H,17-18,22-24,27-29,34-38,40-46H2,1-16H3,(H,77,89)(H,78,90)(H,79,87)(H3,75,76,93);17-19,23-24,28-31,45-49,52-54,56-57,61,64-67H,16,20-22,25-27,32-44H2,1-15H3,(H6-,73,74,75,76,77,85,87,88,90,91,92);14H,6-13H2,1-5H3;13H,5-12H2,1-4H3;11H,3-10H2,1-2H3;7,9H,2-6H2,1H3;5*1H/q;;;+1;;;;;;;;/t48-,49-,52?,53+,54+,56-,57-,61+,69-,70-,71-,72+,92?;50-,51-,54?,55+,56+,58-,59-,63+,66-,67-,68-,69+,83?;48-,49-,52?,53+,54+,56-,57-,61+,64-,65-,66-,67+,81?;;;;;;;;;/m000........./s1
InChIKeyBCQRIEKRBHNBPJ-PCAMOXRQSA-N
XLogP24.89
TPSA1068.12 Ų
H-Bond Donors18
H-Bond Acceptors56
Rotatable Bonds145
Heavy Atoms372
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005806.35
LogP ≤ 524.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1056

Analyze 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate
CID 158765993
ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 159830757
8-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 161020838
(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxylate
CID 159198765
(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 159866158
(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-[2-[2-[2-(2-methyl-4-propanoylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxoheptanamide;(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 161294740
methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
CID 161386211
(2,5-dioxopyrrolidin-1-yl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1,3-dioxane-5-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carboxylate;iodide
CID 158499593
(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate;(2,3,5,6-tetrafluoro-4-methylphenyl) 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 157171791
9H-fluoren-9-ylmethyl N-[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]carbamate
CID 158413547
1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide
CID 157212461
(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide
CID 163478843

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide?
The IUPAC name of 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide (CID 158765990) is 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide.
What is the SMILES notation for 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide?
The canonical SMILES for 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide is CCOC(=O)C1CCN(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)O)CC1.CCOC(=O)C1CC[N+](C)(CCCC(=O)OC(C)(C)C)CC1.CCOC(=O)C1C[CH-][N+](C)(CCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc3ccccc3)cc2)C(C)C)CC1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)O)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC[N+]2(C)CCC(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.I.I.[I-].[I-].[I-].
What is the InChIKey of 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide?
The InChIKey is BCQRIEKRBHNBPJ-PCAMOXRQSA-N. The full InChI is InChI=1S/C78H114F5N9O13.C74H119N9O13.C72H115N9O13.C17H32NO4.C16H29NO4.C13H23NO4.C8H15NO2.5HI/c1-16-48(8)71(90(12)76(100)56(45(2)3)42-60(95)70(47(6)7)89(10)11)61(103-14)43-63(97)91-35-21-26-57(91)72(104-15)49(9)58(93)41-54(39-50-23-18-17-19-24-50)74(98)86-44-51-28-30-55(31-29-51)87-75(99)53(25-20-34-85-78(84)102)40-59(94)69(46(4)5)88-62(96)27-22-36-92(13)37-32-52(33-38-92)77(101)105-73-67(82)65(80)64(79)66(81)68(73)83;1-17-50(9)68(81(13)72(91)58(47(3)4)44-62(86)67(49(7)8)80(11)12)63(94-15)45-65(88)82-37-23-28-59(82)69(95-16)51(10)60(84)43-56(41-52-25-20-19-21-26-52)70(89)77-46-53-30-32-57(33-31-53)78-71(90)55(27-22-36-76-74(75)93)42-61(85)66(48(5)6)79-64(87)29-24-38-83(14)39-34-54(35-40-83)73(92)96-18-2;1-16-48(8)66(79(12)70(89)56(45(2)3)42-60(84)65(47(6)7)78(10)11)61(93-14)43-63(86)80-35-21-26-57(80)67(94-15)49(9)58(82)41-54(39-50-23-18-17-19-24-50)68(87)75-44-51-28-30-55(31-29-51)76-69(88)53(25-20-34-74-72(73)92)40-59(83)64(46(4)5)77-62(85)27-22-36-81(13)37-32-52(33-38-81)71(90)91;1-6-21-16(20)14-9-12-18(5,13-10-14)11-7-8-15(19)22-17(2,3)4;1-5-20-15(19)13-8-11-17(12-9-13)10-6-7-14(18)21-16(2,3)4;1-3-18-13(17)11-6-9-14(2,10-7-11)8-4-5-12(15)16;1-2-11-8(10)7-3-5-9-6-4-7;;;;;/h17-19,23-24,28-31,45-49,52-54,56-57,61,69-72H,16,20-22,25-27,32-44H2,1-15H3,(H5-,84,85,86,87,88,96,98,99,102);19-21,25-26,30-33,39,47-51,54-56,58-59,63,66-69H,17-18,22-24,27-29,34-38,40-46H2,1-16H3,(H,77,89)(H,78,90)(H,79,87)(H3,75,76,93);17-19,23-24,28-31,45-49,52-54,56-57,61,64-67H,16,20-22,25-27,32-44H2,1-15H3,(H6-,73,74,75,76,77,85,87,88,90,91,92);14H,6-13H2,1-5H3;13H,5-12H2,1-4H3;11H,3-10H2,1-2H3;7,9H,2-6H2,1H3;5*1H/q;;;+1;;;;;;;;/t48-,49-,52?,53+,54+,56-,57-,61+,69-,70-,71-,72+,92?;50-,51-,54?,55+,56+,58-,59-,63+,66-,67-,68-,69+,83?;48-,49-,52?,53+,54+,56-,57-,61+,64-,65-,66-,67+,81?;;;;;;;;;/m000........./s1.
What are the key properties of 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide?
1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide has a molecular weight of 5806.35 g/mol, XLogP of 24.89, 145 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylic acid;4-(4-ethoxycarbonyl-1-methylpiperidin-1-ium-1-yl)butanoic acid;ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-6-ide-4-carboxylate;ethyl 1-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidin-1-ium-4-carboxylate;ethyl 1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;triiodide;dihydroiodide is sourced from PubChem (CID 158765990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).