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H-Gln-Leu-Cys(1)-Leu-Gln-Cys(2)-Arg-Ser-Asn-Ser-Asp-Cys(3)-Asn-Ile-Ile-Trp-Arg-Ile-Cys(2)-Arg-Asp-Gly-Cys(1)-Cys(3)-Asn-Val-Ile-OH

PubChem CID: 127034998

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Compound Synonyms CHEMBL3754234
Topological Polar Surface Area 1500.0
Hydrogen Bond Donor Count 47.0
Heavy Atom Count 213.0
Isotope Atom Count 0.0
Molecular Complexity 7180.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
Prediction Hob 0.0
Xlogp -12.3
Molecular Formula C126H204N42O39S6
Prediction Swissadme 0.0
Inchi Key SOGZYONIOKPXSM-ZILZKIDPSA-N
Fcsp3 0.6428571428571429
Logs 1.106
Rotatable Bond Count 59.0
Logd 4.989
Compound Name H-Gln-Leu-Cys(1)-Leu-Gln-Cys(2)-Arg-Ser-Asn-Ser-Asp-Cys(3)-Asn-Ile-Ile-Trp-Arg-Ile-Cys(2)-Arg-Asp-Gly-Cys(1)-Cys(3)-Asn-Val-Ile-OH
Prediction Hob Swissadme 0.0
Exact Mass 3122.36
Formal Charge 0.0
Monoisotopic Mass 3121.36
Hydrogen Bond Acceptor Count 49.0
Molecular Weight 3123.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -15.904752605633739
Inchi InChI=1S/C126H204N42O39S6/c1-15-57(11)94-121(204)163-84-53-213-210-49-80-114(197)147-66(27-22-34-140-125(135)136)101(184)157-77(46-169)111(194)151-72(39-87(130)173)107(190)158-78(47-170)112(195)155-76(43-92(179)180)108(191)161-82(117(200)153-74(41-89(132)175)110(193)166-96(59(13)17-3)122(205)167-95(58(12)16-2)120(203)156-71(38-61-44-142-64-25-20-19-24-62(61)64)106(189)145-67(103(186)165-94)28-23-35-141-126(137)138)51-211-212-52-83(118(201)152-73(40-88(131)174)109(192)164-93(56(9)10)119(202)168-97(123(206)207)60(14)18-4)162-113(196)79(144-90(176)45-143-99(182)75(42-91(177)178)154-100(183)65(146-115(84)198)26-21-33-139-124(133)134)48-208-209-50-81(160-105(188)69(36-54(5)6)149-98(181)63(127)29-31-85(128)171)116(199)150-70(37-55(7)8)104(187)148-68(102(185)159-80)30-32-86(129)172/h19-20,24-25,44,54-60,63,65-84,93-97,142,169-170H,15-18,21-23,26-43,45-53,127H2,1-14H3,(H2,128,171)(H2,129,172)(H2,130,173)(H2,131,174)(H2,132,175)(H,143,182)(H,144,176)(H,145,189)(H,146,198)(H,147,197)(H,148,187)(H,149,181)(H,150,199)(H,151,194)(H,152,201)(H,153,200)(H,154,183)(H,155,195)(H,156,203)(H,157,184)(H,158,190)(H,159,185)(H,160,188)(H,161,191)(H,162,196)(H,163,204)(H,164,192)(H,165,186)(H,166,193)(H,167,205)(H,168,202)(H,177,178)(H,179,180)(H,206,207)(H4,133,134,139)(H4,135,136,140)(H4,137,138,141)/t57-,58-,59-,60-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-,95-,96-,97-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=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](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)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)CCCNC(=N)N)CC4=CNC5=CC=CC=C54)[C@@H](C)CC)[C@@H](C)CC)CC(=O)N)CC(=O)O)CO)CC(=O)N)CO)CCCNC(=N)N
Nring 5.0
Defined Bond Stereocenter Count 0.0

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