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H-Ala-Ala-Val-Asn-His-Gln-Arg-Lys-Ser-Ala-OH

PubChem CID: 10463862

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Topological Polar Surface Area 551.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
Prediction Hob 0.0
Xlogp -9.7
Molecular Formula C44H76N18O14
Prediction Swissadme 0.0
Inchi Key DCRCBWSYABKTBA-YWBCJJLJSA-N
Fcsp3 0.6363636363636364
Logs -0.481
Rotatable Bond Count 36.0
Logd -1.843
Compound Name H-Ala-Ala-Val-Asn-His-Gln-Arg-Lys-Ser-Ala-OH
Prediction Hob Swissadme 0.0
Exact Mass 1080.58
Formal Charge 0.0
Monoisotopic Mass 1080.58
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 1081.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.197149010526315
Inchi InChI=1S/C44H76N18O14/c1-20(2)33(62-35(67)22(4)54-34(66)21(3)46)42(74)60-29(16-32(48)65)40(72)59-28(15-24-17-51-19-53-24)39(71)58-27(11-12-31(47)64)38(70)57-26(10-8-14-52-44(49)50)36(68)56-25(9-6-7-13-45)37(69)61-30(18-63)41(73)55-23(5)43(75)76/h17,19-23,25-30,33,63H,6-16,18,45-46H2,1-5H3,(H2,47,64)(H2,48,65)(H,51,53)(H,54,66)(H,55,73)(H,56,68)(H,57,70)(H,58,71)(H,59,72)(H,60,74)(H,61,69)(H,62,67)(H,75,76)(H4,49,50,52)/t21-,22-,23-,25-,26-,27-,28-,29-,30-,33-/m0/s1
Smiles C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O)N
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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