Aurantiamide
PubChem CID: 185904
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| Compound Synonyms | Aurantiamide, 58115-31-4, TMC-58B, N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide, N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide, CHEMBL475827, SCHEMBL4372161, DTXSID90893261, N-benzoylphenylalanylphenylalaninol, HY-N2909, ICA11531, AKOS032962235, DA-71143, MS-26862, CS-0023505, NS00094929, E88650, Q63409338, N-((S)-1-(((S)-1-Hydroxy-3-phenylpropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)benzamide, (2S)-N-[(2S)-1-HYDROXY-3-PHENYLPROPAN-2-YL]-3-PHENYL-2-(PHENYLFORMAMIDO)PROPANAMIDE, Benzenepropanamide, -(benzoylamino)-N-[1-(hydroxymethyl)-2-phenylethyl]-, [S-(R*,R*)]-, (S)--(Benzoylamino)-N-[(1S)-1-(hydroxymethyl)-2-phenylethyl]benzenepropanamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC(CC1CCCCC1)C(C)CCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Dipeptides, Simple amide alkaloids |
| Deep Smiles | OC[C@@H]NC=O)[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))))Ccccccc6 |
| Heavy Atom Count | 30.0 |
| 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 | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26N2O3 |
| Scaffold Graph Node Bond Level | O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccccc1 |
| Inchi Key | KSVKECXWDNCRTM-GOTSBHOMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | aurantiamide |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, CO, cC(=O)NC |
| Compound Name | Aurantiamide |
| Exact Mass | 402.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.194 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 402.5 |
| 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/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=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 Acalypha Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9788185042114