(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine

C202H327N11O119S14 — CID 159443241

IUPAC(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
SMILESCN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.NCCSSc1ccccn1
InChIInChI=1S/C73H113N5O39S6.C63H107N3O39S4.C59H97NO41S2.C7H10N2S2/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89;1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;8-4-6-10-11-7-3-1-2-5-9-7/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101);24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);1-3,5H,4,6,8H2/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71+,72-,73+;24-,26-,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,57-,58-,59+,60-,61+,62-,63+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54-,55+,56-,57+,58-,59+;/m111./s1
InChIKeyLSKXPFWFVSAOBB-ZOOGNXAFSA-N
MW5262.73 g/mol
LogP-33.60
Rot. Bonds99

About (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine

(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine (PubChem CID 159443241) has the molecular formula C202H327N11O119S14 and a molecular weight of 5262.73 g/mol. Its IUPAC name is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine.

Molecular Properties

Compound Name(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
PubChem CID159443241
Molecular FormulaC202H327N11O119S14
Molecular Weight5262.73 g/mol
Exact Mass5258.60
IUPAC Name(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
SMILESCN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.NCCSSc1ccccn1
InChIInChI=1S/C73H113N5O39S6.C63H107N3O39S4.C59H97NO41S2.C7H10N2S2/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89;1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;8-4-6-10-11-7-3-1-2-5-9-7/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101);24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);1-3,5H,4,6,8H2/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71+,72-,73+;24-,26-,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,57-,58-,59+,60-,61+,62-,63+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54-,55+,56-,57+,58-,59+;/m111./s1
InChIKeyLSKXPFWFVSAOBB-ZOOGNXAFSA-N
XLogP-33.60
TPSA1990.35 Ų
H-Bond Donors69
H-Bond Acceptors138
Rotatable Bonds99
Heavy Atoms346
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005262.73
LogP ≤ 5-33.60
H-Bond Donors ≤ 569
H-Bond Acceptors ≤ 10138

Analyze (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine with MolForge

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Related Compounds

(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide
CID 157191252
(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
CID 159761060
(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 157158970
(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,43S,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 157139122
2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide
CID 158325599
(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 160963643
(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28R,31S,33R,36R,39S,41S,42R,44R,47S,49S)-15-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-30-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 159572599
[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide
CID 160927395
[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]hexanamide
CID 123534476
(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide
CID 161400694
2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 158873038
2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
CID 123809604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?
The IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine (CID 159443241) is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine.
What is the SMILES notation for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?
The canonical SMILES for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine is CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.NCCSSc1ccccn1.
What is the InChIKey of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?
The InChIKey is LSKXPFWFVSAOBB-ZOOGNXAFSA-N. The full InChI is InChI=1S/C73H113N5O39S6.C63H107N3O39S4.C59H97NO41S2.C7H10N2S2/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89;1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;8-4-6-10-11-7-3-1-2-5-9-7/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101);24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);1-3,5H,4,6,8H2/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71+,72-,73+;24-,26-,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,57-,58-,59+,60-,61+,62-,63+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54-,55+,56-,57+,58-,59+;/m111./s1.
What are the key properties of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?
(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine has a molecular weight of 5262.73 g/mol, XLogP of -33.60, 99 rotatable bonds, 69 hydrogen bond donors, and 138 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine is sourced from PubChem (CID 159443241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).