The molecule is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[2-[2-[[4-[2-[2-[[4-[2-[2-[[4-[2-[2-[[4-[2-[2-[(4-amino-4-oxobutanoyl)amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=NCC(O)=NCCN(CCN=C(O)CCC(O)=NCCN(CCN=C(O)CCC(O)=NCCN(CCN=C(O)CCC(O)=NCCN(CCN=C(O)CCC(O)=NCCN(CCN=C(O)CCC(=N)O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(C)C)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Branch3][Ring2][Ring2][Branch1][C][Branch1][C][O][=N][C@H1][Branch3][Ring2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][N][Branch3][Ring1][Branch1][=Branch1][C][C][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][N][Branch2][S][N][C][C][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][N][Branch2][N][C][C][C][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][N][Branch2][#Branch1][Branch2][C][C][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][N][Branch1][#C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C228H371N43O96S5/c1-115(2)97-133(255-202(327)130(229)102-151(232)283)204(329)256-135(98-124-29-14-13-15-30-124)205(330)252-131(47-48-149(230)281)203(328)263-170(117(5)6)215(340)264-169(116(3)4)214(339)260-137(101-127-105-237-114-250-127)208(333)259-139(104-153(234)285)210(335)261-140(107-272)211(336)257-136(100-126-41-45-129(280)46-42-126)206(331)258-138(103-152(233)284)209(334)253-132(31-26-59-248-228(235)236)216(341)271-71-28-33-143(271)213(338)251-118(7)201(326)254-134(99-125-39-43-128(279)44-40-125)207(332)262-141(108-273)217(342)270-70-27-32-142(270)212(337)249-106-163(295)247-69-81-269(168(300)38-20-25-91-372(347)96-86-352-222-195(325)200(180(310)148(113-278)362-222)367-227-190(320)185(315)175(305)123(12)357-227)80-68-246-162(294)58-57-161(293)245-67-79-268(167(299)37-19-24-90-371(346)95-85-351-221-194(324)199(179(309)147(112-277)361-221)366-226-189(319)184(314)174(304)122(11)356-226)78-66-244-160(292)56-55-159(291)243-65-77-267(166(298)36-18-23-89-370(345)94-84-350-220-193(323)198(178(308)146(111-276)360-220)365-225-188(318)183(313)173(303)121(10)355-225)76-64-242-158(290)54-53-157(289)241-63-75-266(165(297)35-17-22-88-369(344)93-83-349-219-192(322)197(177(307)145(110-275)359-219)364-224-187(317)182(312)172(302)120(9)354-224)74-62-240-156(288)52-51-155(287)239-61-73-265(72-60-238-154(286)50-49-150(231)282)164(296)34-16-21-87-368(343)92-82-348-218-191(321)196(176(306)144(109-274)358-218)363-223-186(316)181(311)171(301)119(8)353-223/h13-15,29-30,39-46,105,114-123,130-148,169-200,218-227,272-280,301-325H,16-28,31-38,47-104,106-113,229H2,1-12H3,(H2,230,281)(H2,231,282)(H2,232,283)(H2,233,284)(H2,234,285)(H,237,250)(H,238,286)(H,239,287)(H,240,288)(H,241,289)(H,242,290)(H,243,291)(H,244,292)(H,245,293)(H,246,294)(H,247,295)(H,249,337)(H,251,338)(H,252,330)(H,253,334)(H,254,326)(H,255,327)(H,256,329)(H,257,336)(H,258,331)(H,259,333)(H,260,339)(H,261,335)(H,262,332)(H,263,328)(H,264,340)(H4,235,236,248)/t118-,119-,120-,121-,122-,123-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,169-,170-,171-,172-,173-,174-,175-,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196-,197-,198-,199-,200-,218+,219+,220+,221+,222+,223-,224-,225-,226-,227-,368?,369?,370?,371?,372?/m0/s1
Topological polar surface area: 2260.0
XLogP: -35.5