cyclo[Ile-Met-Leu-Val-Phe-Pro-Leu-Phe]
PubChem CID: 102221820
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| Compound Synonyms | CHEMBL3787079 |
|---|---|
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,9S,12S,15S,18S,21S,24S)-3,18-dibenzyl-15-[(2S)-butan-2-yl]-9,21-bis(2-methylpropyl)-12-(2-methylsulfanylethyl)-6-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 | 7.0 |
| Molecular Formula | C51H76N8O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIWMWDPZYGSBRN-WXGDXGANSA-N |
| Fcsp3 | 0.6078431372549019 |
| Logs | -4.607 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.74 |
| Compound Name | cyclo[Ile-Met-Leu-Val-Phe-Pro-Leu-Phe] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.551 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.551 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 961.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.86554903529412 |
| Inchi | InChI=1S/C51H76N8O8S/c1-10-33(8)43-50(66)52-36(23-25-68-9)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63)/t33-,36-,37-,38-,39-,40-,41-,42-,43-/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)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC(C)C)CC4=CC=CC=C4)C(C)C)CC(C)C)CCSC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients