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N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine

PubChem CID: 10370475

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Compound Synonyms N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine, (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid, (2S)-2-(((2S)-1-hydroxy-2-(((2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-((2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido)propylidene)amino)-4-methylpentylidene)amino)propanoate, (2S)-2-(((2S)-2-(((2S)-3-(4-hydroxyphenyl)-2-(((2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl)-methylamino)propanoyl)amino)-4-methylpentanoyl)amino)propanoic acid, (2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido]propylidene]amino}-4-methylpentylidene]amino}propanoate, MeY-MeY-LA, SCHEMBL17866908, (N-Me)Tyr-(N-Me)Tyr-Leu-Ala, CHEBI:221930
Topological Polar Surface Area 168.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 838.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C29H40N4O7
Prediction Swissadme 0.0
Inchi Key RMTBEJIJFWZNPI-MGKKLRQFSA-N
Fcsp3 0.4482758620689655
Logs -3.967
Rotatable Bond Count 14.0
Logd 0.562
Compound Name N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine
Prediction Hob Swissadme 0.0
Exact Mass 556.29
Formal Charge 0.0
Monoisotopic Mass 556.29
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 556.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.6446920000000014
Inchi InChI=1S/C29H40N4O7/c1-17(2)14-23(26(36)31-18(3)29(39)40)32-27(37)25(16-20-8-12-22(35)13-9-20)33(5)28(38)24(30-4)15-19-6-10-21(34)11-7-19/h6-13,17-18,23-25,30,34-35H,14-16H2,1-5H3,(H,31,36)(H,32,37)(H,39,40)/t18-,23-,24-,25-/m0/s1
Smiles C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N(C)C(=O)[C@H](CC2=CC=C(C=C2)O)NC
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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