cyclo[Ile-Met-Leu-Met(O)-Pro-Phe-Phe-Trp]
PubChem CID: 127031548
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| Compound Synonyms | CHEMBL3785749 |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| 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)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(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 | 5.5 |
| Molecular Formula | C56H75N9O9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFARODHPSYIVKM-MYFHKKGJSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.007 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.996 |
| Compound Name | cyclo[Ile-Met-Leu-Met(O)-Pro-Phe-Phe-Trp] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1081.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1081.51 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 1082.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.625978484210528 |
| Inchi | InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(24-27-75-5)49(66)60-43(29-34(2)3)50(67)59-42(25-28-76(6)74)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,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)CCS(=O)C)CC(C)C)CCSC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients