Tyr-Ala-Leu-Pro-His-Ala
PubChem CID: 101993217
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| Compound Synonyms | Tyr-Ala-Leu-Pro-His-Ala |
|---|---|
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C32H46N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHUGCVPFJKGJAB-AEVZMIFCSA-N |
| Fcsp3 | 0.53125 |
| Logs | -2.283 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.064 |
| Compound Name | Tyr-Ala-Leu-Pro-His-Ala |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.344 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.344 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 670.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3487449333333346 |
| Inchi | InChI=1S/C32H46N8O8/c1-17(2)12-25(39-27(42)18(3)36-28(43)23(33)13-20-7-9-22(41)10-8-20)31(46)40-11-5-6-26(40)30(45)38-24(14-21-15-34-16-35-21)29(44)37-19(4)32(47)48/h7-10,15-19,23-26,41H,5-6,11-14,33H2,1-4H3,(H,34,35)(H,36,43)(H,37,44)(H,38,45)(H,39,42)(H,47,48)/t18-,19-,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients