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cyclo[Ala-Cys(1)-Pro-Arg-Ile-Leu-Gln-Lys-Cys(2)-Arg-Arg-Asn-Ser-Asp-Cys(3)-Pro-Ser-Ala-Cys(1)-Val-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-D-Asp-Gly-Gly]

PubChem CID: 155515889

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Compound Synonyms CHEMBL4442384
Topological Polar Surface Area 1680.0
Hydrogen Bond Donor Count 53.0
Heavy Atom Count 235.0
Isotope Atom Count 0.0
Molecular Complexity 8190.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,52S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97R)-22-(4-aminobutyl)-34,73-bis(2-amino-2-oxoethyl)-19,67-bis(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-10,28,31-tris(3-carbamimidamidopropyl)-40-(carboxymethyl)-37,52,88,94-tetrakis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-6a,55-dimethyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-61-propan-2-yl-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-97-yl]acetic acid
Prediction Hob 0.0
Xlogp -20.5
Molecular Formula C134H212N48O47S6
Prediction Swissadme 0.0
Inchi Key XAIMMUIOXXWHNI-RTODKMOZSA-N
Fcsp3 0.6343283582089553
Logs 1.996
Rotatable Bond Count 44.0
Logd 3.784
Compound Name cyclo[Ala-Cys(1)-Pro-Arg-Ile-Leu-Gln-Lys-Cys(2)-Arg-Arg-Asn-Ser-Asp-Cys(3)-Pro-Ser-Ala-Cys(1)-Val-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-D-Asp-Gly-Gly]
Prediction Hob Swissadme 0.0
Exact Mass 3438.4
Formal Charge 0.0
Monoisotopic Mass 3437.4
Hydrogen Bond Acceptor Count 57.0
Molecular Weight 3439.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -13.802731817021186
Inchi InChI=1S/C134H212N48O47S6/c1-9-61(6)103-129(227)170-72(37-59(2)3)116(214)165-71(28-30-91(137)189)114(212)161-66(17-10-11-31-135)113(211)175-83-54-231-232-55-84-124(222)164-70(27-29-90(136)188)106(204)151-45-97(195)158-74(39-92(138)190)107(205)152-46-96(194)157-73(38-64-23-25-65(187)26-24-64)117(215)174-82-53-230-235-58-87(178-119(217)77(42-101(200)201)169-122(220)81(52-186)171-118(216)75(40-93(139)191)167-112(210)68(19-13-33-147-133(142)143)162-111(209)67(163-123(83)221)18-12-32-146-132(140)141)131(229)182-36-16-22-89(182)127(225)172-80(51-185)120(218)156-63(8)105(203)173-85(125(223)179-102(60(4)5)128(226)176-84)56-233-234-57-86(130(228)181-35-15-21-88(181)126(224)166-69(115(213)180-103)20-14-34-148-134(144)145)177-104(202)62(7)155-95(193)44-149-94(192)43-150-108(206)76(41-100(198)199)168-121(219)79(50-184)160-99(197)47-153-109(207)78(49-183)159-98(196)48-154-110(82)208/h23-26,59-63,66-89,102-103,183-187H,9-22,27-58,135H2,1-8H3,(H2,136,188)(H2,137,189)(H2,138,190)(H2,139,191)(H,149,192)(H,150,206)(H,151,204)(H,152,205)(H,153,207)(H,154,208)(H,155,193)(H,156,218)(H,157,194)(H,158,195)(H,159,196)(H,160,197)(H,161,212)(H,162,209)(H,163,221)(H,164,222)(H,165,214)(H,166,224)(H,167,210)(H,168,219)(H,169,220)(H,170,227)(H,171,216)(H,172,225)(H,173,203)(H,174,215)(H,175,211)(H,176,226)(H,177,202)(H,178,217)(H,179,223)(H,180,213)(H,198,199)(H,200,201)(H4,140,141,146)(H4,142,143,147)(H4,144,145,148)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4=O)CO)CO)CC(=O)O)C)C(=O)N[C@H](C(=O)N3)C(C)C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CO)CC(=O)O)CC7=CC=C(C=C7)O)CC(=O)N)CCC(=O)N)CCCCN)CCC(=O)N)CC(C)C
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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