methyl (2S,3S)-3-hydroxy-2-[[3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
PubChem CID: 101667553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,3S)-3-hydroxy-2-[[3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C26H35N5O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEDZVPMDXNXPMP-XITXLXHCSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.699 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.84 |
| Compound Name | methyl (2S,3S)-3-hydroxy-2-[[3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 545.249 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 545.249 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 545.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.23219454871795 |
| Inchi | InChI=1S/C26H35N5O8/c1-4-17(28-24(36)18-11-8-12-27-18)23(35)30-20(14-32)25(37)29-19(16-9-6-5-7-10-16)13-21(34)31-22(15(2)33)26(38)39-3/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,31,34)/t15-,17-,19?,20-,22-/m0/s1 |
| Smiles | CC[C@@H](C(=O)N[C@@H](CO)C(=O)NC(CC(=O)N[C@@H]([C@H](C)O)C(=O)OC)C1=CC=CC=C1)NC(=O)C2=CC=CN2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients