Aurantiamide benzoate
PubChem CID: 102153907
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| Compound Synonyms | Aurantiamide benzoate, 150881-02-0, [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate, ((2S)-2-(((2S)-2-benzamido-3-phenylpropanoyl)amino)-3-phenylpropyl) benzoate, Aurantiamide benzoic acid, HY-N10863, AKOS040735742, DA-71144, CS-0637297 |
|---|---|
| Ghose Rule | False |
| 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(CCC(CC1CCCCC1)CC(C)C(CC1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=C[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))N[C@@H]Ccccccc6)))))))COC=O)cccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(NC(CC1CCCCC1)C(O)NC(COC(O)C1CCCCC1)CC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H30N2O4 |
| Scaffold Graph Node Bond Level | O=C(NC(Cc1ccccc1)C(=O)NC(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 |
| Inchi Key | WJJGUIYRXBJSMQ-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | aurantiamide benzoate |
| Esol Class | Poorly soluble |
| Functional Groups | CNC(C)=O, cC(=O)NC, cC(=O)OC |
| Compound Name | Aurantiamide benzoate |
| Exact Mass | 506.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.221 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 506.6 |
| 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/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Barbellata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Reference: