(2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2R,3S)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
PubChem CID: 162900404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2R,3S)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H45ClN2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYWVFWGYELBEQQ-PLKLSOIXSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.017 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.969 |
| Compound Name | (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2R,3S)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.281 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.281 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 673.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.848494770212768 |
| Inchi | InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+/t21-,22+,26+,27+,28+,31-,32+/m1/s1 |
| Smiles | C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2[C@@H](O2)C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients