Papain Inhibitor
PubChem CID: 3705436
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| Compound Synonyms | Papain Inhibitor, 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid, Glycylglycyl-L-tyrosyl-L-arginine, Papain Inhibitor?, SCHEMBL21481072, Gly-Gly-Tyr-Arg, >=97% (HPLC), 2-{2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACID |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C19H29N7O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJPHHBGPPJXISY-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.36 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.834 |
| Compound Name | Papain Inhibitor |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.218 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.218 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 451.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.24115080000000128 |
| Inchi | InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23) |
| Smiles | C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all