lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride

C273H450Cl5LiN18O63 — CID 162169714

IUPAClithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride
SMILESC.CC(=O)OC(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](N)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)O)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C.CN[C@H](C=O)Cc1ccccc1.Cl.Cl.Cl.Cl.Cl.O=CCOCCOCCOCCON1C(=O)c2ccccc2C1=O.[Li+].[OH-]
InChIInChI=1S/C47H77N3O10.C46H75N3O10.C41H67N3O8.C41H66N2O9.C35H57N3O7.C30H54N2O8.C16H19NO7.C10H13NO.C6H12O2.CH4.5ClH.Li.H2O/c1-16-31(6)42(48(11)44(54)35(29(2)3)27-38(52)41(30(4)5)49(12)46(56)60-47(8,9)10)39(57-13)28-40(53)50-24-20-23-36(50)43(58-14)32(7)37(51)26-34(45(55)59-15)25-33-21-18-17-19-22-33;1-15-30(6)41(47(11)43(53)34(28(2)3)26-37(51)40(29(4)5)48(12)45(56)59-46(8,9)10)38(57-13)27-39(52)49-23-19-22-35(49)42(58-14)31(7)36(50)25-33(44(54)55)24-32-20-17-16-18-21-32;1-12-27(6)38(43(9)40(48)31(25(2)3)23-34(46)37(42-8)26(4)5)35(51-10)24-36(47)44-20-16-19-32(44)39(52-11)28(7)33(45)22-30(41(49)50)21-29-17-14-13-15-18-29;1-13-27(4)37(42(9)39(47)31(26(2)3)24-36(46)52-41(6,7)8)34(49-10)25-35(45)43-21-17-20-32(43)38(50-11)28(5)33(44)23-30(40(48)51-12)22-29-18-15-14-16-19-29;1-10-23(4)32(37(6)34(41)31(36)22(2)3)29(43-7)21-30(40)38-18-14-17-27(38)33(44-8)24(5)28(39)20-26(35(42)45-9)19-25-15-12-11-13-16-25;1-12-19(4)26(31(9)28(35)21(18(2)3)16-25(34)40-30(6,7)8)23(38-10)17-24(33)32-15-13-14-22(32)27(39-11)20(5)29(36)37;18-5-6-21-7-8-22-9-10-23-11-12-24-17-15(19)13-3-1-2-4-14(13)16(17)20;1-11-10(8-12)7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4;;;;;;;;/h17-19,21-22,29-32,34-36,39,41-43H,16,20,23-28H2,1-15H3;16-18,20-21,28-31,33-35,38,40-42H,15,19,22-27H2,1-14H3,(H,54,55);13-15,17-18,25-28,30-32,35,37-39,42H,12,16,19-24H2,1-11H3,(H,49,50);14-16,18-19,26-28,30-32,34,37-38H,13,17,20-25H2,1-12H3;11-13,15-16,22-24,26-27,29,31-33H,10,14,17-21,36H2,1-9H3;18-23,26-27H,12-17H2,1-11H3,(H,36,37);1-5H,6-12H2;2-6,8,10-11H,7H2,1H3;1-4H3;1H4;5*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t31-,32-,34+,35-,36-,39+,41-,42-,43+;30-,31-,33+,34-,35-,38+,40-,41-,42+;27-,28-,30+,31-,32-,35+,37-,38-,39+;27-,28-,30+,31-,32-,34+,37-,38+;23-,24-,26+,27-,29+,31-,32-,33+;19-,20+,21-,22-,23+,26-,27+;;10-;;;;;;;;;/m000000.0........./s1
InChIKeyMGIBPOTUBSDSAM-APFHBXOASA-M
MW5176.87 g/mol
LogP35.42
Rot. Bonds138

About lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride

lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride (PubChem CID 162169714) has the molecular formula C273H450Cl5LiN18O63 and a molecular weight of 5176.87 g/mol. Its IUPAC name is lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride.

Molecular Properties

Compound Namelithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride
PubChem CID162169714
Molecular FormulaC273H450Cl5LiN18O63
Molecular Weight5176.87 g/mol
Exact Mass5171.12
IUPAC Namelithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride
SMILESC.CC(=O)OC(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](N)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)O)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C.CN[C@H](C=O)Cc1ccccc1.Cl.Cl.Cl.Cl.Cl.O=CCOCCOCCOCCON1C(=O)c2ccccc2C1=O.[Li+].[OH-]
InChIInChI=1S/C47H77N3O10.C46H75N3O10.C41H67N3O8.C41H66N2O9.C35H57N3O7.C30H54N2O8.C16H19NO7.C10H13NO.C6H12O2.CH4.5ClH.Li.H2O/c1-16-31(6)42(48(11)44(54)35(29(2)3)27-38(52)41(30(4)5)49(12)46(56)60-47(8,9)10)39(57-13)28-40(53)50-24-20-23-36(50)43(58-14)32(7)37(51)26-34(45(55)59-15)25-33-21-18-17-19-22-33;1-15-30(6)41(47(11)43(53)34(28(2)3)26-37(51)40(29(4)5)48(12)45(56)59-46(8,9)10)38(57-13)27-39(52)49-23-19-22-35(49)42(58-14)31(7)36(50)25-33(44(54)55)24-32-20-17-16-18-21-32;1-12-27(6)38(43(9)40(48)31(25(2)3)23-34(46)37(42-8)26(4)5)35(51-10)24-36(47)44-20-16-19-32(44)39(52-11)28(7)33(45)22-30(41(49)50)21-29-17-14-13-15-18-29;1-13-27(4)37(42(9)39(47)31(26(2)3)24-36(46)52-41(6,7)8)34(49-10)25-35(45)43-21-17-20-32(43)38(50-11)28(5)33(44)23-30(40(48)51-12)22-29-18-15-14-16-19-29;1-10-23(4)32(37(6)34(41)31(36)22(2)3)29(43-7)21-30(40)38-18-14-17-27(38)33(44-8)24(5)28(39)20-26(35(42)45-9)19-25-15-12-11-13-16-25;1-12-19(4)26(31(9)28(35)21(18(2)3)16-25(34)40-30(6,7)8)23(38-10)17-24(33)32-15-13-14-22(32)27(39-11)20(5)29(36)37;18-5-6-21-7-8-22-9-10-23-11-12-24-17-15(19)13-3-1-2-4-14(13)16(17)20;1-11-10(8-12)7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4;;;;;;;;/h17-19,21-22,29-32,34-36,39,41-43H,16,20,23-28H2,1-15H3;16-18,20-21,28-31,33-35,38,40-42H,15,19,22-27H2,1-14H3,(H,54,55);13-15,17-18,25-28,30-32,35,37-39,42H,12,16,19-24H2,1-11H3,(H,49,50);14-16,18-19,26-28,30-32,34,37-38H,13,17,20-25H2,1-12H3;11-13,15-16,22-24,26-27,29,31-33H,10,14,17-21,36H2,1-9H3;18-23,26-27H,12-17H2,1-11H3,(H,36,37);1-5H,6-12H2;2-6,8,10-11H,7H2,1H3;1-4H3;1H4;5*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t31-,32-,34+,35-,36-,39+,41-,42-,43+;30-,31-,33+,34-,35-,38+,40-,41-,42+;27-,28-,30+,31-,32-,35+,37-,38-,39+;27-,28-,30+,31-,32-,34+,37-,38+;23-,24-,26+,27-,29+,31-,32-,33+;19-,20+,21-,22-,23+,26-,27+;;10-;;;;;;;;;/m000000.0........./s1
InChIKeyMGIBPOTUBSDSAM-APFHBXOASA-M
XLogP35.42
TPSA1008.34 Ų
H-Bond Donors6
H-Bond Acceptors63
Rotatable Bonds138
Heavy Atoms360
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005176.87
LogP ≤ 535.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1063

Analyze lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride with MolForge

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Related Compounds

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]acetaldehyde;hydrazine;methane;hydrochloride
CID 160527599
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 157473319
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S,5S)-5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methylamino]-N-[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-5-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;hydrazine;methane;hydrate
CID 157293025
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,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-oxohexanoic acid
CID 159786884
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-(5-methyl-4-oxohexanoyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 167672216
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
1-aminopropan-2-yl (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-oxohexanoate;(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-oxohexanoic acid;tert-butyl N-(2-hydroxypropyl)carbamate;1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (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-oxohexanoate;hydrochloride
CID 169431705
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158850589
tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 162706951
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-aminooxyhexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159146108

Frequently Asked Questions

What is the IUPAC name of lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride?
The IUPAC name of lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride (CID 162169714) is lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride.
What is the SMILES notation for lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride?
The canonical SMILES for lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride is C.CC(=O)OC(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(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)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(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)OC)OC)N(C)C(=O)[C@@H](N)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)O)OC)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C.CN[C@H](C=O)Cc1ccccc1.Cl.Cl.Cl.Cl.Cl.O=CCOCCOCCOCCON1C(=O)c2ccccc2C1=O.[Li+].[OH-].
What is the InChIKey of lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride?
The InChIKey is MGIBPOTUBSDSAM-APFHBXOASA-M. The full InChI is InChI=1S/C47H77N3O10.C46H75N3O10.C41H67N3O8.C41H66N2O9.C35H57N3O7.C30H54N2O8.C16H19NO7.C10H13NO.C6H12O2.CH4.5ClH.Li.H2O/c1-16-31(6)42(48(11)44(54)35(29(2)3)27-38(52)41(30(4)5)49(12)46(56)60-47(8,9)10)39(57-13)28-40(53)50-24-20-23-36(50)43(58-14)32(7)37(51)26-34(45(55)59-15)25-33-21-18-17-19-22-33;1-15-30(6)41(47(11)43(53)34(28(2)3)26-37(51)40(29(4)5)48(12)45(56)59-46(8,9)10)38(57-13)27-39(52)49-23-19-22-35(49)42(58-14)31(7)36(50)25-33(44(54)55)24-32-20-17-16-18-21-32;1-12-27(6)38(43(9)40(48)31(25(2)3)23-34(46)37(42-8)26(4)5)35(51-10)24-36(47)44-20-16-19-32(44)39(52-11)28(7)33(45)22-30(41(49)50)21-29-17-14-13-15-18-29;1-13-27(4)37(42(9)39(47)31(26(2)3)24-36(46)52-41(6,7)8)34(49-10)25-35(45)43-21-17-20-32(43)38(50-11)28(5)33(44)23-30(40(48)51-12)22-29-18-15-14-16-19-29;1-10-23(4)32(37(6)34(41)31(36)22(2)3)29(43-7)21-30(40)38-18-14-17-27(38)33(44-8)24(5)28(39)20-26(35(42)45-9)19-25-15-12-11-13-16-25;1-12-19(4)26(31(9)28(35)21(18(2)3)16-25(34)40-30(6,7)8)23(38-10)17-24(33)32-15-13-14-22(32)27(39-11)20(5)29(36)37;18-5-6-21-7-8-22-9-10-23-11-12-24-17-15(19)13-3-1-2-4-14(13)16(17)20;1-11-10(8-12)7-9-5-3-2-4-6-9;1-5(7)8-6(2,3)4;;;;;;;;/h17-19,21-22,29-32,34-36,39,41-43H,16,20,23-28H2,1-15H3;16-18,20-21,28-31,33-35,38,40-42H,15,19,22-27H2,1-14H3,(H,54,55);13-15,17-18,25-28,30-32,35,37-39,42H,12,16,19-24H2,1-11H3,(H,49,50);14-16,18-19,26-28,30-32,34,37-38H,13,17,20-25H2,1-12H3;11-13,15-16,22-24,26-27,29,31-33H,10,14,17-21,36H2,1-9H3;18-23,26-27H,12-17H2,1-11H3,(H,36,37);1-5H,6-12H2;2-6,8,10-11H,7H2,1H3;1-4H3;1H4;5*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t31-,32-,34+,35-,36-,39+,41-,42-,43+;30-,31-,33+,34-,35-,38+,40-,41-,42+;27-,28-,30+,31-,32-,35+,37-,38-,39+;27-,28-,30+,31-,32-,34+,37-,38+;23-,24-,26+,27-,29+,31-,32-,33+;19-,20+,21-,22-,23+,26-,27+;;10-;;;;;;;;;/m000000.0........./s1.
What are the key properties of lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride?
lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride has a molecular weight of 5176.87 g/mol, XLogP of 35.42, 138 rotatable bonds, 6 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;tert-butyl acetate;2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]acetaldehyde;methane;(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;(2S)-2-(methylamino)-3-phenylpropanal;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;hydroxide;pentahydrochloride is sourced from PubChem (CID 162169714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).