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

PubChem CID: 162646262

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Compound Synonyms CHEMBL4742779
Topological Polar Surface Area 1480.0
Hydrogen Bond Donor Count 43.0
Heavy Atom Count 247.0
Isotope Atom Count 0.0
Molecular Complexity 8480.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S)-2-[[(1R,2aR,4S,7aR,10S,10aS,13S,16aS,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51S,54S,60S,69S,75S,78R,81S,84S,90S,93S,99S)-48-(3-amino-3-oxopropyl)-34,69-dibenzyl-22,31,81-tris[(2S)-butan-2-yl]-28-(3-carbamimidamidopropyl)-51-(2-carboxyethyl)-2a-[[(2S)-2,6-diaminohexanoyl]amino]-10a,75,90,99-tetrakis(hydroxymethyl)-13-(1H-imidazol-5-ylmethyl)-16a,84-dimethyl-25-(2-methylpropyl)-1a,2,5,8a,11,11a,14,14a,17a,20,23,24a,26,29,32,35,38,47,50,53,59,65,68,71,74,77,80,83,86,89,92,98-dotriacontaoxo-4,37-di(propan-2-yl)-4a,5a,20a,21a,42,43-hexathia-a,3,6,9a,12,12a,15,15a,18a,21,23a,24,27,30,33,36,39,46,49,52,58,64,67,70,73,76,79,82,85,88,91,97-dotriacontazaoctacyclo[76.40.4.245,107.06,10.015,19.054,58.060,64.093,97]tetracosahectane-40-carbonyl]amino]-5-amino-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -10.5
Molecular Formula C154H237N43O44S6
Prediction Swissadme 0.0
Inchi Key DMJBZSFNVSAWKO-GSMQILRFSA-N
Fcsp3 0.6493506493506493
Logs 0.44
Rotatable Bond Count 43.0
Logd 3.043
Compound Name H-Lys-Cys(1)-Ser-Pro-Ser-Gly-Ala-Ile-Cys(2)-Ser-Gly-Phe-Gly-Pro-Pro-Glu-Gln-Cys(3)-Cys(1)-Ser-Gly-Ala-Cys(2)-Val-Pro-His-Pro-Ile-Leu-Arg-Ile-Phe-Val-Cys(3)-Gln-OH
Prediction Hob Swissadme 0.0
Exact Mass 3585.6
Formal Charge 0.0
Monoisotopic Mass 3584.6
Hydrogen Bond Acceptor Count 54.0
Molecular Weight 3587.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -19.791574974088977
Inchi InChI=1S/C154H237N43O44S6/c1-15-79(10)120-148(235)187-104-73-246-247-74-105-140(227)189-119(78(8)9)152(239)197-55-30-40-108(197)142(229)177-95(59-86-60-161-75-167-86)149(236)194-52-28-41-109(194)144(231)192-122(81(12)17-3)147(234)175-92(56-76(4)5)133(220)171-88(37-26-50-162-154(159)160)132(219)191-121(80(11)16-2)146(233)176-94(58-85-34-22-19-23-35-85)134(221)188-118(77(6)7)145(232)186-103(135(222)174-91(153(240)241)44-47-112(158)203)72-245-244-71-102(184-131(218)89(43-46-111(157)202)172-130(217)90(45-48-117(208)209)173-141(228)107-39-29-54-196(107)151(238)110-42-31-51-193(110)116(207)64-166-126(213)93(57-84-32-20-18-21-33-84)170-115(206)63-165-128(215)97(66-199)179-137(104)224)139(226)185-101(136(223)178-96(65-198)127(214)163-61-113(204)168-82(13)123(210)182-105)70-243-242-69-100(183-125(212)87(156)36-24-25-49-155)138(225)181-99(68-201)150(237)195-53-27-38-106(195)143(230)180-98(67-200)129(216)164-62-114(205)169-83(14)124(211)190-120/h18-23,32-35,60,75-83,87-110,118-122,198-201H,15-17,24-31,36-59,61-74,155-156H2,1-14H3,(H2,157,202)(H2,158,203)(H,161,167)(H,163,214)(H,164,216)(H,165,215)(H,166,213)(H,168,204)(H,169,205)(H,170,206)(H,171,220)(H,172,217)(H,173,228)(H,174,222)(H,175,234)(H,176,233)(H,177,229)(H,178,223)(H,179,224)(H,180,230)(H,181,225)(H,182,210)(H,183,212)(H,184,218)(H,185,226)(H,186,232)(H,187,235)(H,188,221)(H,189,227)(H,190,211)(H,191,219)(H,192,231)(H,208,209)(H,240,241)(H4,159,160,162)/t79-,80-,81-,82-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-,122-/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)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)N6CCC[C@H]6C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)C)CO)CO)NC(=O)[C@H](CCCCN)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CO)CC9=CC=CC=C9)CCC(=O)O)CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)C(C)C)CC1=CC=CC=C1)[C@@H](C)CC)CCCNC(=N)N)CC(C)C)[C@@H](C)CC)CC1=CN=CN1)C(C)C
Nring 11.0
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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