(2S)-2-[[(2S)-2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
PubChem CID: 9984736
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H46N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXPIPADKEDUIDI-KCHLEUMXSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.219 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.305 |
| Compound Name | (2S)-2-[[(2S)-2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.334 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 538.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.69348292631579 |
| Inchi | InChI=1S/C31H46N4O2S/c1-21(2)14-17-35(18-15-22(3)4)26(20-25-12-10-9-11-13-25)29(36)33-27(23(5)6)30(37)34-28(24(7)8)31-32-16-19-38-31/h9-16,19,23-24,26-28H,17-18,20H2,1-8H3,(H,33,36)(H,34,37)/t26-,27-,28-/m0/s1 |
| Smiles | CC(C)[C@@H](C1=NC=CS1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(CC=C(C)C)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients