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Ac-Phe-Ser-Thr-Tyr-Lys(1)-Tyr-Pro-Ser-Asp-Phe-Glu(OMe)(OMe)-Asp(1)-Phe-OH

PubChem CID: 155801649

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Compound Synonyms DTXSID801046677
Topological Polar Surface Area 601.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 121.0
Isotope Atom Count 0.0
Molecular Complexity 3520.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2S)-2-[[(3S,6S,14S,17S,20S,23S,26S,29S)-6-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-benzyl-23-(carboxymethyl)-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-phenylpropanoic acid
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C82H102N14O25
Prediction Swissadme 0.0
Inchi Key BFGWTGFCCHCPDG-FBBTTXGWSA-N
Fcsp3 0.4268292682926829
Logs -2.054
Rotatable Bond Count 31.0
Logd 0.557
Compound Name Ac-Phe-Ser-Thr-Tyr-Lys(1)-Tyr-Pro-Ser-Asp-Phe-Glu(OMe)(OMe)-Asp(1)-Phe-OH
Prediction Hob Swissadme 0.0
Exact Mass 1682.71
Formal Charge 0.0
Monoisotopic Mass 1682.71
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1683.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -11.856775274380169
Inchi InChI=1S/C82H102N14O25/c1-45(99)69(95-78(115)64(44-98)93-72(109)56(84-46(2)100)36-47-16-7-4-8-17-47)80(117)90-58(38-50-24-28-52(101)29-25-50)74(111)85-54-22-13-14-34-83-66(103)41-59(75(112)92-62(82(119)120)40-49-20-11-6-12-21-49)88-71(108)55(32-33-68(106)121-3)86-73(110)57(37-48-18-9-5-10-19-48)87-76(113)60(42-67(104)105)89-77(114)63(43-97)94-79(116)65-23-15-35-96(65)81(118)61(91-70(54)107)39-51-26-30-53(102)31-27-51/h4-12,16-21,24-31,45,54-65,69,97-99,101-102H,13-15,22-23,32-44H2,1-3H3,(H,83,103)(H,84,100)(H,85,111)(H,86,110)(H,87,113)(H,88,108)(H,89,114)(H,90,117)(H,91,107)(H,92,112)(H,93,109)(H,94,116)(H,95,115)(H,104,105)(H,119,120)/t45-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1
Smiles C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC(=O)O)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)C)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients
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