[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid

C219H307N41O48 — CID 161489140

IUPAC[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)C1.COC(=O)C1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCC(C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C38H54N8O9.C38H53N7O9.C37H51N7O9.C36H51N7O8.C36H50N6O7.C34H48N6O6/c1-5-53-36(50)45-15-16-46(25(21-45)19-43-34(49)24(7-6-13-41-35(39)40)17-26(48)20-42-22(2)47)37(51)54-30-11-9-27-28-18-23-8-10-29(52-4)32-31(23)38(27,33(30)55-32)12-14-44(28)3;1-21(46)42-20-26(47)17-23(6-5-13-41-36(39)40)34(48)43-19-25-16-24(35(49)52-4)11-14-45(25)37(50)53-30-10-8-27-28-18-22-7-9-29(51-3)32-31(22)38(27,33(30)54-32)12-15-44(28)2;1-20(45)41-19-25(46)16-22(5-4-12-40-35(38)39)33(47)42-18-24-15-23(34(48)49)10-13-44(24)36(50)52-29-9-7-26-27-17-21-6-8-28(51-3)31-30(21)37(26,32(29)53-31)11-14-43(27)2;1-5-49-34(46)42-15-16-43(24(20-42)19-40-32(45)23(17-21(2)44)7-6-13-39-33(37)38)35(47)50-28-11-9-25-26-18-22-8-10-27(48-4)30-29(22)36(25,31(28)51-30)12-14-41(26)3;1-21(43)17-25(44)18-23(7-6-14-39-34(37)38)33(45)40-20-24-8-4-5-15-42(24)35(46)48-29-12-10-26-27-19-22-9-11-28(47-3)31-30(22)36(26,32(29)49-31)13-16-41(27)2;1-20(41)17-22(7-6-14-37-32(35)36)31(42)38-19-23-8-4-5-15-40(23)33(43)45-27-12-10-24-25-18-21-9-11-26(44-3)29-28(21)34(24,30(27)46-29)13-16-39(25)2/h8,10-11,24-25,27-28,33H,5-7,9,12-21H2,1-4H3,(H,42,47)(H,43,49)(H4,39,40,41);7,9-10,23-25,27-28,33H,5-6,8,11-20H2,1-4H3,(H,42,46)(H,43,48)(H4,39,40,41);6,8-9,22-24,26-27,32H,4-5,7,10-19H2,1-3H3,(H,41,45)(H,42,47)(H,48,49)(H4,38,39,40);8,10-11,23-26,31H,5-7,9,12-20H2,1-4H3,(H,40,45)(H4,37,38,39);9,11-12,23-24,26-27,32H,4-8,10,13-20H2,1-3H3,(H,40,45)(H4,37,38,39);9,11-12,22-25,30H,4-8,10,13-19H2,1-3H3,(H,38,42)(H4,35,36,37)/t24-,25?,27?,28-,33-,38+;23-,24?,25?,27?,28-,33-,38+;22-,23?,24?,26?,27-,32-,37+;23-,24?,25?,26-,31-,36+;23-,24-,26?,27-,32-,36+;22-,23-,24?,25-,30-,34+/m111111/s1
InChIKeyWFJLGOHPHJQQOU-RQPLQIRPSA-N
MW4282.10 g/mol
LogP10.28
Rot. Bonds78

About [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid

[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid (PubChem CID 161489140) has the molecular formula C219H307N41O48 and a molecular weight of 4282.10 g/mol. Its IUPAC name is [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid
PubChem CID161489140
Molecular FormulaC219H307N41O48
Molecular Weight4282.10 g/mol
Exact Mass4279.28
IUPAC Name[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)C1.COC(=O)C1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCC(C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C38H54N8O9.C38H53N7O9.C37H51N7O9.C36H51N7O8.C36H50N6O7.C34H48N6O6/c1-5-53-36(50)45-15-16-46(25(21-45)19-43-34(49)24(7-6-13-41-35(39)40)17-26(48)20-42-22(2)47)37(51)54-30-11-9-27-28-18-23-8-10-29(52-4)32-31(23)38(27,33(30)55-32)12-14-44(28)3;1-21(46)42-20-26(47)17-23(6-5-13-41-36(39)40)34(48)43-19-25-16-24(35(49)52-4)11-14-45(25)37(50)53-30-10-8-27-28-18-22-7-9-29(51-3)32-31(22)38(27,33(30)54-32)12-15-44(28)2;1-20(45)41-19-25(46)16-22(5-4-12-40-35(38)39)33(47)42-18-24-15-23(34(48)49)10-13-44(24)36(50)52-29-9-7-26-27-17-21-6-8-28(51-3)31-30(21)37(26,32(29)53-31)11-14-43(27)2;1-5-49-34(46)42-15-16-43(24(20-42)19-40-32(45)23(17-21(2)44)7-6-13-39-33(37)38)35(47)50-28-11-9-25-26-18-22-8-10-27(48-4)30-29(22)36(25,31(28)51-30)12-14-41(26)3;1-21(43)17-25(44)18-23(7-6-14-39-34(37)38)33(45)40-20-24-8-4-5-15-42(24)35(46)48-29-12-10-26-27-19-22-9-11-28(47-3)31-30(22)36(26,32(29)49-31)13-16-41(27)2;1-20(41)17-22(7-6-14-37-32(35)36)31(42)38-19-23-8-4-5-15-40(23)33(43)45-27-12-10-24-25-18-21-9-11-26(44-3)29-28(21)34(24,30(27)46-29)13-16-39(25)2/h8,10-11,24-25,27-28,33H,5-7,9,12-21H2,1-4H3,(H,42,47)(H,43,49)(H4,39,40,41);7,9-10,23-25,27-28,33H,5-6,8,11-20H2,1-4H3,(H,42,46)(H,43,48)(H4,39,40,41);6,8-9,22-24,26-27,32H,4-5,7,10-19H2,1-3H3,(H,41,45)(H,42,47)(H,48,49)(H4,38,39,40);8,10-11,23-26,31H,5-7,9,12-20H2,1-4H3,(H,40,45)(H4,37,38,39);9,11-12,23-24,26-27,32H,4-8,10,13-20H2,1-3H3,(H,40,45)(H4,37,38,39);9,11-12,22-25,30H,4-8,10,13-19H2,1-3H3,(H,38,42)(H4,35,36,37)/t24-,25?,27?,28-,33-,38+;23-,24?,25?,27?,28-,33-,38+;22-,23?,24?,26?,27-,32-,37+;23-,24?,25?,26-,31-,36+;23-,24-,26?,27-,32-,36+;22-,23-,24?,25-,30-,34+/m111111/s1
InChIKeyWFJLGOHPHJQQOU-RQPLQIRPSA-N
XLogP10.28
TPSA1197.91 Ų
H-Bond Donors22
H-Bond Acceptors59
Rotatable Bonds78
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004282.10
LogP ≤ 510.28
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1059

Analyze [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate
CID 159727156
1-O-[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1,4-dicarboxylate
CID 89215201
[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate
CID 157059236
(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 77487641
1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate
CID 147167877
[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate
CID 158925107
[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 163558823
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate
CID 146487914
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 129092505
3-[[1-[2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 71715780
(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 146487931
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 77487633

Frequently Asked Questions

What is the IUPAC name of [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid?
The IUPAC name of [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid (CID 161489140) is [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid is CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)C1.COC(=O)C1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)C1.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCC(C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid?
The InChIKey is WFJLGOHPHJQQOU-RQPLQIRPSA-N. The full InChI is InChI=1S/C38H54N8O9.C38H53N7O9.C37H51N7O9.C36H51N7O8.C36H50N6O7.C34H48N6O6/c1-5-53-36(50)45-15-16-46(25(21-45)19-43-34(49)24(7-6-13-41-35(39)40)17-26(48)20-42-22(2)47)37(51)54-30-11-9-27-28-18-23-8-10-29(52-4)32-31(23)38(27,33(30)55-32)12-14-44(28)3;1-21(46)42-20-26(47)17-23(6-5-13-41-36(39)40)34(48)43-19-25-16-24(35(49)52-4)11-14-45(25)37(50)53-30-10-8-27-28-18-22-7-9-29(51-3)32-31(22)38(27,33(30)54-32)12-15-44(28)2;1-20(45)41-19-25(46)16-22(5-4-12-40-35(38)39)33(47)42-18-24-15-23(34(48)49)10-13-44(24)36(50)52-29-9-7-26-27-17-21-6-8-28(51-3)31-30(21)37(26,32(29)53-31)11-14-43(27)2;1-5-49-34(46)42-15-16-43(24(20-42)19-40-32(45)23(17-21(2)44)7-6-13-39-33(37)38)35(47)50-28-11-9-25-26-18-22-8-10-27(48-4)30-29(22)36(25,31(28)51-30)12-14-41(26)3;1-21(43)17-25(44)18-23(7-6-14-39-34(37)38)33(45)40-20-24-8-4-5-15-42(24)35(46)48-29-12-10-26-27-19-22-9-11-28(47-3)31-30(22)36(26,32(29)49-31)13-16-41(27)2;1-20(41)17-22(7-6-14-37-32(35)36)31(42)38-19-23-8-4-5-15-40(23)33(43)45-27-12-10-24-25-18-21-9-11-26(44-3)29-28(21)34(24,30(27)46-29)13-16-39(25)2/h8,10-11,24-25,27-28,33H,5-7,9,12-21H2,1-4H3,(H,42,47)(H,43,49)(H4,39,40,41);7,9-10,23-25,27-28,33H,5-6,8,11-20H2,1-4H3,(H,42,46)(H,43,48)(H4,39,40,41);6,8-9,22-24,26-27,32H,4-5,7,10-19H2,1-3H3,(H,41,45)(H,42,47)(H,48,49)(H4,38,39,40);8,10-11,23-26,31H,5-7,9,12-20H2,1-4H3,(H,40,45)(H4,37,38,39);9,11-12,23-24,26-27,32H,4-8,10,13-20H2,1-3H3,(H,40,45)(H4,37,38,39);9,11-12,22-25,30H,4-8,10,13-19H2,1-3H3,(H,38,42)(H4,35,36,37)/t24-,25?,27?,28-,33-,38+;23-,24?,25?,27?,28-,33-,38+;22-,23?,24?,26?,27-,32-,37+;23-,24?,25?,26-,31-,36+;23-,24-,26?,27-,32-,36+;22-,23-,24?,25-,30-,34+/m111111/s1.
What are the key properties of [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid?
[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid has a molecular weight of 4282.10 g/mol, XLogP of 10.28, 78 rotatable bonds, 22 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161489140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).