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H-Glu-Asp-Glu-Glu-Cys(1)-Ala-Lys-Thr-Asp-Gln-Ile-Cys(2)-Pro-Pro-Asn-Ala-Pro-Asn-Tyr-Cys(3)-Cys(1)-Ser-Gly-Ser-Cys(2)-Val-Pro-His-Pro-Pro-Arg-Leu-Arg-Ile-Phe-Val-Cys(3)-Ala-OH

PubChem CID: 162660134

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Compound Synonyms CHEMBL4762101
Topological Polar Surface Area 1810.0
Hydrogen Bond Donor Count 53.0
Heavy Atom Count 287.0
Isotope Atom Count 0.0
Molecular Complexity 10300.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 40.0
Iupac Name (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R,1aR,4aS,7S,7aS,10aS,13S,13aS,16S,16aS,19S,19aS,25S,28S,31S,34R,39R,42S,45S,48S,51S,54S,57S,60S,66S,72S,75S,81S,84R,87S,93S,96R)-7a-(4-aminobutyl)-16,28-bis(2-amino-2-oxoethyl)-16a-(3-amino-3-oxopropyl)-45-benzyl-19a,48-bis[(2S)-butan-2-yl]-51,57-bis(3-carbamimidamidopropyl)-39-[[(1S)-1-carboxyethyl]carbamoyl]-13a-(carboxymethyl)-10a-[(1R)-1-hydroxyethyl]-87,93-bis(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-72-(1H-imidazol-5-ylmethyl)-4a,19-dimethyl-54-(2-methylpropyl)-2,2a,5a,8,8a,11a,14,14a,17,17a,20,20a,26,27a,29,32,41,44,47,50,53,56,59,65,71,74,80,83,86,89,92,95-dotriacontaoxo-42,81-di(propan-2-yl)-23a,24a,36,37,98,99-hexathia-3,3a,6a,9,9a,12a,15,15a,18,18a,21,21a,26a,27,30,33,40,43,46,49,52,55,58,64,70,73,79,82,85,88,91,94-dotriacontazanonacyclo[82.37.4.234,96.03,7.09,13.021,25.060,64.066,70.075,79]heptacosahectan-1a-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -16.0
Molecular Formula C175H266N50O56S6
Prediction Swissadme 0.0
Inchi Key HCZMOXFKYMKBMN-AJCHLPFXSA-N
Fcsp3 0.64
Logs 1.439
Rotatable Bond Count 62.0
Logd 2.385
Compound Name H-Glu-Asp-Glu-Glu-Cys(1)-Ala-Lys-Thr-Asp-Gln-Ile-Cys(2)-Pro-Pro-Asn-Ala-Pro-Asn-Tyr-Cys(3)-Cys(1)-Ser-Gly-Ser-Cys(2)-Val-Pro-His-Pro-Pro-Arg-Leu-Arg-Ile-Phe-Val-Cys(3)-Ala-OH
Prediction Hob Swissadme 0.0
Exact Mass 4156.79
Formal Charge 0.0
Monoisotopic Mass 4155.78
Hydrogen Bond Acceptor Count 67.0
Molecular Weight 4159.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 40.0
Total Bond Stereocenter Count 0.0
Esol -19.89397655261312
Inchi InChI=1S/C175H266N50O56S6/c1-15-84(9)134-164(271)205-103(63-90-30-18-17-19-31-90)152(259)215-132(82(5)6)163(270)213-112(155(262)192-88(13)173(280)281)75-283-285-77-114-157(264)212-113-76-284-282-74-111(209-142(249)100(48-52-129(238)239)196-141(248)99(47-51-128(236)237)198-150(257)106(68-130(240)241)200-138(245)94(177)45-50-127(234)235)154(261)190-86(11)137(244)194-95(32-20-21-53-176)144(251)219-136(89(14)228)166(273)206-107(69-131(242)243)151(258)197-98(46-49-123(178)230)145(252)218-135(85(10)16-2)165(272)214-116(169(276)225-61-29-40-122(225)171(278)222-58-26-37-119(222)161(268)203-104(66-124(179)231)146(253)191-87(12)167(274)220-56-24-35-117(220)160(267)204-105(67-125(180)232)149(256)202-102(148(255)210-114)64-91-41-43-93(229)44-42-91)79-287-286-78-115(211-153(260)110(73-227)193-126(233)71-188-139(246)109(72-226)208-156(113)263)158(265)216-133(83(7)8)172(279)223-59-27-38-120(223)162(269)207-108(65-92-70-185-80-189-92)168(275)224-60-28-39-121(224)170(277)221-57-25-36-118(221)159(266)199-96(33-22-54-186-174(181)182)140(247)201-101(62-81(3)4)147(254)195-97(143(250)217-134)34-23-55-187-175(183)184/h17-19,30-31,41-44,70,80-89,94-122,132-136,226-229H,15-16,20-29,32-40,45-69,71-79,176-177H2,1-14H3,(H2,178,230)(H2,179,231)(H2,180,232)(H,185,189)(H,188,246)(H,190,261)(H,191,253)(H,192,262)(H,193,233)(H,194,244)(H,195,254)(H,196,248)(H,197,258)(H,198,257)(H,199,266)(H,200,245)(H,201,247)(H,202,256)(H,203,268)(H,204,267)(H,205,271)(H,206,273)(H,207,269)(H,208,263)(H,209,249)(H,210,255)(H,211,260)(H,212,264)(H,213,270)(H,214,272)(H,215,259)(H,216,265)(H,217,250)(H,218,252)(H,219,251)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,280,281)(H4,181,182,186)(H4,183,184,187)/t84-,85-,86-,87-,88-,89+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,132-,133-,134-,135-,136-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CC(=O)O)[C@@H](C)O)CCCCN)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CO)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C2=O)CC(=O)N)C)CC(=O)N)CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)O)C(C)C)CC1=CC=CC=C1)[C@@H](C)CC)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)CC1=CN=CN1)C(C)C
Nring 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
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