methyl (2S,3S)-3-hydroxy-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
PubChem CID: 101687155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,3S)-3-hydroxy-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C26H35N5O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJCYMDBASVMOKO-YEOMVXOESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.065 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.806 |
| Compound Name | methyl (2S,3S)-3-hydroxy-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 561.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 561.243 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 561.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.601670400000002 |
| Inchi | InChI=1S/C26H35N5O9/c1-14(33)21(31-23(36)17-10-7-11-27-17)25(38)29-19(13-32)24(37)28-18(16-8-5-4-6-9-16)12-20(35)30-22(15(2)34)26(39)40-3/h4-11,14-15,18-19,21-22,27,32-34H,12-13H2,1-3H3,(H,28,37)(H,29,38)(H,30,35)(H,31,36)/t14-,15-,18-,19-,21-,22-/m0/s1 |
| Smiles | C[C@@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N[C@@H]([C@H](C)O)C(=O)OC)C1=CC=CC=C1)NC(=O)C2=CC=CN2)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients