methyl (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
PubChem CID: 101687156
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C26H35N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNCJJDMLQALZHH-QIJZPMMNSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.179 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.069 |
| Compound Name | methyl (2S)-2-[[(3S)-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 | 529.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 529.254 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 529.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.86299332631579 |
| Inchi | InChI=1S/C26H35N5O7/c1-4-17(29-24(35)19-12-9-13-27-19)23(34)31-21(15-32)25(36)30-20(16-10-7-6-8-11-16)14-22(33)28-18(5-2)26(37)38-3/h6-13,17-18,20-21,27,32H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t17-,18-,20-,21-/m0/s1 |
| Smiles | CC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N[C@@H](CC)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