(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
PubChem CID: 10414281
Connections displayed (default: 10).
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| 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]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H38N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFMOVDHBCDTEPM-GSDHBNRESA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.556 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.809 |
| Compound Name | (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.752807400000002 |
| Inchi | InChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35)/t24-,25-,26-/m0/s1 |
| Smiles | CC(C)[C@@H](C1=NC=CS1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(C)(C)C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients