(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID: 10745574
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C34H38N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHRAVVZUUVSXFS-DTXPUJKBSA-N |
| Fcsp3 | 0.2647058823529412 |
| Logs | -4.553 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.842 |
| Compound Name | (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.450402151219513 |
| Inchi | InChI=1S/C34H38N4O2S/c1-4-34(2,3)38-29(23-26-16-10-6-11-17-26)32(40)36-28(22-25-14-8-5-9-15-25)31(39)37-30(33-35-20-21-41-33)24-27-18-12-7-13-19-27/h4-21,28-30,38H,1,22-24H2,2-3H3,(H,36,40)(H,37,39)/t28-,29-,30-/m0/s1 |
| Smiles | CC(C)(C=C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C4=NC=CS4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients