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

PubChem CID: 155519927

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Compound Synonyms CHEMBL4448516
Topological Polar Surface Area 1620.0
Hydrogen Bond Donor Count 50.0
Heavy Atom Count 231.0
Isotope Atom Count 0.0
Molecular Complexity 8000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name 2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97R)-10,22-bis(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19,67-bis(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-28,31-bis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(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-34-yl]acetic acid
Prediction Hob 0.0
Xlogp -21.4
Molecular Formula C133H209N45O47S6
Prediction Swissadme 0.0
Inchi Key MTRWHECPEOVSJK-QEWOEBTJSA-N
Fcsp3 0.6390977443609023
Logs 1.778
Rotatable Bond Count 42.0
Logd 6.364
Compound Name cyclo[Ala-Cys(1)-Pro-Lys-Ile-Leu-Gln-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-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 3381.37
Formal Charge 0.0
Monoisotopic Mass 3380.37
Hydrogen Bond Acceptor Count 57.0
Molecular Weight 3382.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -12.522911779220687
Inchi InChI=1S/C133H209N45O47S6/c1-9-62(6)104-129(223)167-73(38-60(2)3)117(211)162-72(29-31-91(137)184)115(209)158-67(18-10-12-32-134)114(208)171-83-55-227-228-56-84-124(218)161-71(28-30-90(136)183)107(201)147-47-97(190)155-75(40-92(138)185)108(202)148-48-96(189)154-74(39-65-24-26-66(182)27-25-65)118(212)170-82-54-226-231-59-87(174-120(214)78(43-102(197)198)166-122(216)81(53-181)168-119(213)77(42-101(195)196)165-113(207)70(21-15-35-144-133(141)142)159-112(206)69(160-123(83)217)20-14-34-143-132(139)140)131(225)177-36-16-22-88(177)126(220)151-46-95(188)153-63(7)105(199)169-85(125(219)175-103(61(4)5)128(222)172-84)57-229-230-58-86(130(224)178-37-17-23-89(178)127(221)163-68(116(210)176-104)19-11-13-33-135)173-106(200)64(8)152-94(187)45-145-93(186)44-146-109(203)76(41-100(193)194)164-121(215)80(52-180)157-99(192)49-149-110(204)79(51-179)156-98(191)50-150-111(82)205/h24-27,60-64,67-89,103-104,179-182H,9-23,28-59,134-135H2,1-8H3,(H2,136,183)(H2,137,184)(H2,138,185)(H,145,186)(H,146,203)(H,147,201)(H,148,202)(H,149,204)(H,150,205)(H,151,220)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,191)(H,157,192)(H,158,209)(H,159,206)(H,160,217)(H,161,218)(H,162,211)(H,163,221)(H,164,215)(H,165,207)(H,166,216)(H,167,223)(H,168,213)(H,169,199)(H,170,212)(H,171,208)(H,172,222)(H,173,200)(H,174,214)(H,175,219)(H,176,210)(H,193,194)(H,195,196)(H,197,198)(H4,139,140,143)(H4,141,142,144)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,103-,104-/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)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)N1)CCCCN)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)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)O)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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