H-Phe-Val-His-Pro-Met-OH
PubChem CID: 102155750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C30H43N7O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAGLXKGYCVVGHA-KEOOTSPTSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.372 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.641 |
| Compound Name | H-Phe-Val-His-Pro-Met-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.3 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 629.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3368608000000015 |
| Inchi | InChI=1S/C30H43N7O6S/c1-18(2)25(36-26(38)21(31)14-19-8-5-4-6-9-19)28(40)35-23(15-20-16-32-17-33-20)29(41)37-12-7-10-24(37)27(39)34-22(30(42)43)11-13-44-3/h4-6,8-9,16-18,21-25H,7,10-15,31H2,1-3H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38)(H,42,43)/t21-,22-,23-,24-,25-/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients