cyclo[Ile-Met-D-Leu-D-aIle-D-Pro-Pro-D-Phe-D-Phe-D-Val]
PubChem CID: 145948656
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| Compound Synonyms | CHEMBL4299325 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,9R,12R,15S,18S,21R,24R,27R,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-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 | 7.1 |
| Molecular Formula | C56H83N9O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRDMGDLQYNAXNM-LHLDQNDYSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.042 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.62 |
| Compound Name | cyclo[Ile-Met-D-Leu-D-aIle-D-Pro-Pro-D-Phe-D-Phe-D-Val] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1057.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1057.6 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1058.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.486986199999999 |
| Inchi | InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)/t35-,36-,39-,40+,41+,42+,43-,44+,45+,46-,47+/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)C(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)[C@@H](C)CC)CC(C)C)CCSC |
| 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