cyclo[Leu-Met-Pro-Phe-Phe-Trp-Val-Met]
PubChem CID: 102221821
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| Compound Synonyms | CHEMBL3785741 |
|---|---|
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfanylethyl)-12-propan-2-yl-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 | 6.7 |
| Molecular Formula | C55H73N9O8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORRAQHDZEMIOLY-YFWBWJTRSA-N |
| Fcsp3 | 0.4909090909090909 |
| Logs | -4.376 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.133 |
| Compound Name | cyclo[Leu-Met-Pro-Phe-Phe-Trp-Val-Met] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1051.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1051.5 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1052.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.267343599999998 |
| Inchi | InChI=1S/C55H73N9O8S2/c1-33(2)28-42-49(66)58-41(24-27-74-6)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-73-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC |
| 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