cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val)
PubChem CID: 10011321
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val), CHEMBL1949719 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C57H85N9O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TTZALNKZCLGFGS-PUUGUDBISA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.449 |
| Rotatable Bond Count | 13.0 |
| Logd | 6.045 |
| Compound Name | cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1039.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1039.65 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 1040.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.8695382 |
| Inchi | InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/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)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)C)CC(C)C)[C@@H](C)CC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients