[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-benzoylamino]-3-phenylpropyl] acetate
PubChem CID: 101617523
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C(CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Dipeptides, Simple amide alkaloids |
| Deep Smiles | CC=O)OC[C@@H]NC=O)cccccc6)))))))[C@H]C=O)N))Ccccccc6)))))))))Ccccccc6 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)N(CCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-benzoylamino]-3-phenylpropyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28N2O4 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)N(CCc1ccccc1)CCc1ccccc1 |
| Inchi Key | KSZFGHXIMTUCKY-DQEYMECFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | saropeptate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(N)=O, COC(C)=O, cC(=O)N(C)C |
| Compound Name | [(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-benzoylamino]-3-phenylpropyl] acetate |
| 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 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)29(27(32)23-15-9-4-10-16-23)25(26(28)31)18-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3,(H2,28,31)/t24-,25-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC=CC=C1)N([C@@H](CC2=CC=CC=C2)C(=O)N)C(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids, Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:ISBN:9788185042145