Question 1

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

Accepted Answer

The IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane (CID 172963620) is (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane.

Question 2

What is the SMILES notation for (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

Accepted Answer

The canonical SMILES for (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is C.C.CC(=O)NC1[C@H](OCC2O[C@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C3CCCN3C(C)=O)C(=O)NC(C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(C)C(N)=O)C(NC(C)=O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O4)C3O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H]1O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC/C(C)=N/OCCCCCCNC(=O)C(CC)CC(C)C(N)=O)C(C)C)C(C)O)C(C)O[C@H]1O[C@@H](CO)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@]4(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O4)C3O)C(O)C2NC(C)=O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C.

Question 3

What is the InChIKey of (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

Accepted Answer

The InChIKey is SUMYHVIPQGRGTQ-WXYVWXACSA-N. The full InChI is InChI=1S/C117H187N25O47.C82H131N13O47.2CH4/c1-14-64(40-55(6)98(118)165)99(166)122-35-20-15-16-21-39-181-140-56(7)26-22-32-79(154)131-68(41-63-27-18-17-19-28-63)102(169)132-66(33-34-81(156)157)101(168)134-69(42-65-45-121-52-125-65)100(167)124-46-80(155)137-83(53(2)3)107(174)138-84(58(9)148)108(175)136-71(47-143)104(171)127-57(8)110(177)141-37-24-31-73(141)106(173)135-70(43-82(158)159)103(170)139-85(109(176)133-67(29-23-36-123-116(119)120)111(178)142-38-25-30-72(142)105(172)126-54(4)5)59(10)182-113-88(130-62(13)151)95(90(161)76(49-145)183-113)187-112-87(129-61(12)150)92(163)94(78(51-147)185-112)186-114-93(164)97(91(162)77(50-146)184-114)189-117(115(179)180)44-74(152)86(128-60(11)149)96(188-117)89(160)75(153)48-144;1-28(68(83)120)85-71(123)38-13-10-16-94(38)74(126)39-14-11-17-95(39)73(125)29(2)86-72(124)49(92-69(121)36(21-96)91-48(111)20-84-70(122)37-12-9-15-93(37)35(8)106)30(3)132-76-53(90-34(7)105)63(138-78-61(119)67(57(115)45(25-100)134-78)142-82(80(129)130)19-41(108)51(88-32(5)103)65(140-82)55(113)43(110)23-98)58(116)47(136-76)27-131-75-52(89-33(6)104)59(117)62(46(26-101)135-75)137-77-60(118)66(56(114)44(24-99)133-77)141-81(79(127)128)18-40(107)50(87-31(4)102)64(139-81)54(112)42(109)22-97;;/h17-19,27-28,45,52-55,57-59,64,66-78,83-97,112-114,143-148,152-153,160-164H,14-16,20-26,29-44,46-51H2,1-13H3,(H2,118,165)(H,121,125)(H,122,166)(H,124,167)(H,126,172)(H,127,171)(H,128,149)(H,129,150)(H,130,151)(H,131,154)(H,132,169)(H,133,176)(H,134,168)(H,135,173)(H,136,175)(H,137,155)(H,138,174)(H,139,170)(H,156,157)(H,158,159)(H,179,180)(H4,119,120,123);28-30,36-47,49-67,75-78,96-101,107-110,112-119H,9-27H2,1-8H3,(H2,83,120)(H,84,122)(H,85,123)(H,86,124)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,111)(H,92,121)(H,127,128)(H,129,130);2*1H4/b140-56+;;;/t55?,57?,58?,59?,64?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-,76+,77+,78+,83?,84?,85?,86-,87?,88?,89-,90+,91+,92?,93?,94-,95?,96?,97?,112+,113+,114+,117+;28?,29?,30?,36?,37?,38?,39?,40-,41-,42-,43-,44?,45?,46?,47?,49?,50-,51-,52?,53?,54-,55-,56+,57+,58+,59-,60?,61?,62-,63-,64?,65?,66+,67+,75-,76+,77+,78+,81+,82+;;/m11../s1.

Question 4

What are the key properties of (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

Accepted Answer

(2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane has a molecular weight of 4778.99 g/mol, XLogP of -31.45, 120 rotatable bonds, 67 hydrogen bond donors, and 92 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is sourced from PubChem (CID 172963620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
PubChem CID	172963620
Molecular Formula	C201H326N38O94
Molecular Weight	4778.99 g/mol
Exact Mass	4776.19
IUPAC Name	(2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
SMILES	C.C.CC(=O)NC1[C@H](OCC2O[C@H](OC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C3CCCN3C(C)=O)C(=O)NC(C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(C)C(N)=O)C(NC(C)=O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O4)C3O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H]1O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC/C(C)=N/OCCCCCCNC(=O)C(CC)CC(C)C(N)=O)C(C)C)C(C)O)C(C)O[C@H]1O[C@@H](CO)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@]4(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O4)C3O)C(O)C2NC(C)=O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C
InChI	InChI=1S/C117H187N25O47.C82H131N13O47.2CH4/c1-14-64(40-55(6)98(118)165)99(166)122-35-20-15-16-21-39-181-140-56(7)26-22-32-79(154)131-68(41-63-27-18-17-19-28-63)102(169)132-66(33-34-81(156)157)101(168)134-69(42-65-45-121-52-125-65)100(167)124-46-80(155)137-83(53(2)3)107(174)138-84(58(9)148)108(175)136-71(47-143)104(171)127-57(8)110(177)141-37-24-31-73(141)106(173)135-70(43-82(158)159)103(170)139-85(109(176)133-67(29-23-36-123-116(119)120)111(178)142-38-25-30-72(142)105(172)126-54(4)5)59(10)182-113-88(130-62(13)151)95(90(161)76(49-145)183-113)187-112-87(129-61(12)150)92(163)94(78(51-147)185-112)186-114-93(164)97(91(162)77(50-146)184-114)189-117(115(179)180)44-74(152)86(128-60(11)149)96(188-117)89(160)75(153)48-144;1-28(68(83)120)85-71(123)38-13-10-16-94(38)74(126)39-14-11-17-95(39)73(125)29(2)86-72(124)49(92-69(121)36(21-96)91-48(111)20-84-70(122)37-12-9-15-93(37)35(8)106)30(3)132-76-53(90-34(7)105)63(138-78-61(119)67(57(115)45(25-100)134-78)142-82(80(129)130)19-41(108)51(88-32(5)103)65(140-82)55(113)43(110)23-98)58(116)47(136-76)27-131-75-52(89-33(6)104)59(117)62(46(26-101)135-75)137-77-60(118)66(56(114)44(24-99)133-77)141-81(79(127)128)18-40(107)50(87-31(4)102)64(139-81)54(112)42(109)22-97;;/h17-19,27-28,45,52-55,57-59,64,66-78,83-97,112-114,143-148,152-153,160-164H,14-16,20-26,29-44,46-51H2,1-13H3,(H2,118,165)(H,121,125)(H,122,166)(H,124,167)(H,126,172)(H,127,171)(H,128,149)(H,129,150)(H,130,151)(H,131,154)(H,132,169)(H,133,176)(H,134,168)(H,135,173)(H,136,175)(H,137,155)(H,138,174)(H,139,170)(H,156,157)(H,158,159)(H,179,180)(H4,119,120,123);28-30,36-47,49-67,75-78,96-101,107-110,112-119H,9-27H2,1-8H3,(H2,83,120)(H,84,122)(H,85,123)(H,86,124)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,111)(H,92,121)(H,127,128)(H,129,130);2*1H4/b140-56+;;;/t55?,57?,58?,59?,64?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-,76+,77+,78+,83?,84?,85?,86-,87?,88?,89-,90+,91+,92?,93?,94-,95?,96?,97?,112+,113+,114+,117+;28?,29?,30?,36?,37?,38?,39?,40-,41-,42-,43-,44?,45?,46?,47?,49?,50-,51-,52?,53?,54-,55-,56+,57+,58+,59-,60?,61?,62-,63-,64?,65?,66+,67+,75-,76+,77+,78+,81+,82+;;/m11../s1
InChIKey	SUMYHVIPQGRGTQ-WXYVWXACSA-N
XLogP	-31.45
TPSA	2025.63 Å²
H-Bond Donors	67
H-Bond Acceptors	92
Rotatable Bonds	120
Heavy Atoms	333
Complexity	—

Rule	Value
MW ≤ 500	4778.99
LogP ≤ 5	-31.45
H-Bond Donors ≤ 5	67
H-Bond Acceptors ≤ 10	92

Molecular Properties

Lipinski Rule of Five

Related Compounds

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