H-bAla(2S-OH,3S-pentyl)-Val-N(Me)Ile-N(Me)Tyr-OH
PubChem CID: 101220584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C30H50N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDNHSOSLMVFALQ-KTHKBMNISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.73 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.687 |
| Compound Name | H-bAla(2S-OH,3S-pentyl)-Val-N(Me)Ile-N(Me)Tyr-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.368 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.548848882926832 |
| Inchi | InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m0/s1 |
| Smiles | CCCCC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients