H-Val-Glu-Phe-Phe-Thr-OH
PubChem CID: 10579995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C32H43N5O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQJAFXFPOWTGRF-HTXJHOJESA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.767 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.222 |
| Compound Name | H-Val-Glu-Phe-Phe-Thr-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.306 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.306 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 641.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5293198782608717 |
| Inchi | InChI=1S/C32H43N5O9/c1-18(2)26(33)31(44)34-22(14-15-25(39)40)28(41)35-23(16-20-10-6-4-7-11-20)29(42)36-24(17-21-12-8-5-9-13-21)30(43)37-27(19(3)38)32(45)46/h4-13,18-19,22-24,26-27,38H,14-17,33H2,1-3H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,39,40)(H,45,46)/t19-,22+,23+,24+,26+,27+/m1/s1 |
| Smiles | C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)N)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients