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H-DL-Pyr-D-Arg-Val-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Glu-Cys(1)-Ile-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-NH2

PubChem CID: 155569084

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Compound Synonyms CHEMBL4593491
Topological Polar Surface Area 1590.0
Hydrogen Bond Donor Count 50.0
Heavy Atom Count 228.0
Isotope Atom Count 0.0
Molecular Complexity 7780.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name 3-[(1R,6R,12S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42S,45S,48R,53R,56S,62S,68S,71R,74S,79S,85S)-24,27-bis(4-aminobutyl)-62-(2-amino-2-oxoethyl)-53-[(2-amino-2-oxoethyl)carbamoyl]-68-(3-amino-3-oxopropyl)-18,74-bis[(2S)-butan-2-yl]-6-[[(2S)-2-[[(2R)-5-carbamimidamido-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-15,33,36-tris(3-carbamimidamidopropyl)-39,45-bis(carboxymethyl)-42-(hydroxymethyl)-56-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-7,13,16,19,22,25,28,31,34,37,40,43,46,55,58,61,64,67,70,73,76,78,81,84,90-pentacosaoxo-3,4,50,51,92,93-hexathia-8,14,17,20,23,26,29,32,35,38,41,44,47,54,57,60,63,66,69,72,75,77,80,83,89-pentacosazapentacyclo[46.28.14.430,71.08,12.085,89]tetranonacontan-79-yl]propanoic acid
Prediction Hob 0.0
Xlogp -18.2
Molecular Formula C134H217N47O41S6
Prediction Swissadme 0.0
Inchi Key KYCONMVVUFCQKT-IVOXPWQLSA-N
Fcsp3 0.6567164179104478
Logs 0.677
Rotatable Bond Count 59.0
Logd 3.293
Compound Name H-DL-Pyr-D-Arg-Val-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Glu-Cys(1)-Ile-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-NH2
Prediction Hob Swissadme 0.0
Exact Mass 3333.47
Formal Charge 0.0
Monoisotopic Mass 3332.47
Hydrogen Bond Acceptor Count 53.0
Molecular Weight 3334.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -12.842953684210446
Inchi InChI=1S/C134H217N47O41S6/c1-9-65(7)103-127(219)169-78(47-63(3)4)116(208)163-69(21-11-13-39-135)108(200)160-70(22-12-14-40-136)111(203)172-85-58-224-225-59-86-122(214)165-75(33-36-92(137)184)105(197)153-53-98(190)159-80(49-93(138)185)106(198)154-54-97(189)158-79(48-67-29-31-68(183)32-30-67)117(209)171-84(107(199)152-52-94(139)186)57-223-227-61-88(175-119(211)82(51-101(195)196)168-120(212)83(56-182)170-118(210)81(50-100(193)194)167-110(202)72(24-16-42-149-132(142)143)161-109(201)71(164-121(85)213)23-15-41-148-131(140)141)129(221)180-45-19-27-90(180)124(216)155-55-96(188)157-77(35-38-99(191)192)113(205)173-87(123(215)179-104(66(8)10-2)128(220)174-86)60-226-228-62-89(130(222)181-46-20-28-91(181)125(217)166-74(115(207)178-103)26-18-44-151-134(146)147)176-126(218)102(64(5)6)177-114(206)73(25-17-43-150-133(144)145)162-112(204)76-34-37-95(187)156-76/h29-32,63-66,69-91,102-104,182-183H,9-28,33-62,135-136H2,1-8H3,(H2,137,184)(H2,138,185)(H2,139,186)(H,152,199)(H,153,197)(H,154,198)(H,155,216)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,200)(H,161,201)(H,162,204)(H,163,208)(H,164,213)(H,165,214)(H,166,217)(H,167,202)(H,168,212)(H,169,219)(H,170,210)(H,171,209)(H,172,203)(H,173,205)(H,174,220)(H,175,211)(H,176,218)(H,177,206)(H,178,207)(H,179,215)(H,191,192)(H,193,194)(H,195,196)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t65-,66-,69-,70-,71-,72-,73+,74-,75-,76?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,102-,103-,104-/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](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCC(=O)N)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)N)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N3)CCCCN)CCCCN)CC(C)C)[C@@H](C)CC)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C7CCC(=O)N7)C(=O)N1)CCC(=O)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N
Nring 7.0
Defined Bond Stereocenter Count 0.0

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