Asperglaucide
PubChem CID: 10026486
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| Compound Synonyms | Asperglaucide, Aurantiamide acetate, 56121-42-7, N-Benzoylphenylalanylphenylalinol acetate, Tifentai, C27H28N2O4, (S)-2-((S)-2-Benzamido-3-phenylpropanamido)-3-phenylpropyl acetate, [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate, 2Z6NA534YE, TMC-58A, SCHEMBL4357298, CHEMBL4071910, CHEBI:202607, O-Acetyl-N-(N'-benzoyl-L-phenylalanyl)-L-phenylalaninol, Sarapeptate, Saropeptate, HY-N2905, AKOS040760046, Asperglaucide (Anomalamide, Sarapeptate), DA-61320, MS-28013, CS-0023500, N-benzoyl-l-phenylalanyl-l-phenylalaninol acetate, AN-706/21186003, O-Acetyl-N-(N'-benzoyl-L-phenylalanyl)-L-phenylalaninol, (2S)-3-PHENYL-2-[(2S)-3-PHENYL-2-(PHENYLFORMAMIDO)PROPANAMIDO]PROPYL ACETATE, Benzenepropanamide, N-[(1S)-1-[(acetyloxy)methyl]-2-phenylethyl]-alpha-(benzoylamino)-, (alphaS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(CC1CCCCC1)C(C)CCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Dipeptides |
| Deep Smiles | CC=O)OC[C@@H]NC=O)[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))))Ccccccc6 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(NC(CC1CCCCC1)C(O)NCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28N2O4 |
| Scaffold Graph Node Bond Level | O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZPAURMDJZOGHU-DQEYMECFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 11.0 |
| Synonyms | asperglaucide, aurantiamide acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, COC(C)=O, cC(=O)NC |
| Compound Name | Asperglaucide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.619028563636364 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
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FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Hybanthus Enneaspermus (Plant) Rel Props:Reference:ISBN:9770972795006 - 32. Outgoing r'ship
FOUND_INto/from Hybanthus Linearifolius (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 33. Outgoing r'ship
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