cyclo[Ile-Met(O)-Leu-Leu-Pro-Phe-Phe-Trp]
PubChem CID: 10581970
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| Compound Synonyms | CHEMBL3787219 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-3,6-bis(2-methylpropyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C57H77N9O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUHQLWAMGHDHTC-FAVYKRDASA-N |
| Fcsp3 | 0.5087719298245614 |
| Logs | -3.608 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.922 |
| Compound Name | cyclo[Ile-Met(O)-Leu-Leu-Pro-Phe-Phe-Trp] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1063.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1063.56 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1064.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.008530484210528 |
| Inchi | InChI=1S/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39)41/h9-16,18-23,33-36,42-49,58H,8,17,24-32H2,1-7H3,(H,59,73)(H,60,67)(H,61,70)(H,62,69)(H,63,72)(H,64,68)(H,65,71)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,76?/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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(C)C)CC(C)C)CCS(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients