(2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid
PubChem CID: 162872188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C22H38N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUXHMHSAZYHINP-QRMUCJMYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.157 |
| Rotatable Bond Count | 18.0 |
| Logd | -2.699 |
| Compound Name | (2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.264 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | 0.19739699999999805 |
| Inchi | InChI=1S/C22H38N4O9/c1-15(7-11-27)13-19(28)26(34)10-4-6-18(24)22(32)35-12-8-16(2)14-20(29)25(33)9-3-5-17(23)21(30)31/h13-14,17-18,27,33-34H,3-12,23-24H2,1-2H3,(H,30,31)/b15-13-,16-14-/t17-,18-/m0/s1 |
| Smiles | C/C(=C/C(=O)N(CCC[C@@H](C(=O)OCC/C(=C\C(=O)N(CCC[C@@H](C(=O)O)N)O)/C)N)O)/CCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients