Asperphenamate
PubChem CID: 173952
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| Compound Synonyms | Asperphenamate, 63631-36-7, Auranamide, anabellamide, asjanin, 2H4MD59YVT, UNII-2H4MD59YVT, [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate, NSC 306231, N-Benzoylphenylalanine-2-benzamido-3-phenyl propyl ester, 3-Phenyl-2-(benzoylamino)propanoic acid 2-(benzoylamino)-3-phenylpropyl ester, NSC-306231, Asperphenamate_120258, CHEMBL496238, MEGxm0_000143, ACon0_001364, ACon1_002244, CHEBI:145105, MFCD30180097, AKOS040732480, NCGC00170024-01, DA-50751, HY-129578, CS-0106762, F94691, BRD-K77990213-001-01-6, (2S)-2-benzamido-3-phenylpropyl N-benzoyl-L-phenylalaninate, N-BENZOYL-L-PHENYLALANINOL N-BENZOYL-L-PHENYLALANINATE, N-benzoyl-L-phenylalanine,2S-(benzoylamino)-3-phenylpropyl ester, N-BENZOYL-PHENYLALANINE 2-BENZOYLAMINO-3-PHENYLPROPYL ESTER, (2S)-2-benzamido-3-phenylpropyl (2S)-2-benzamido-3-phenylpropanoate, L-PHENYLALANINE, N-BENZOYL-, (2S)-2-(BENZOYLAMINO)-3-PHENYLPROPYL ESTER, L-PHENYLALANINE, N-BENZOYL-, 2-(BENZOYLAMINO)-3-PHENYLPROPYL ESTER, (S)- |
|---|---|
| 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(CC(CCC(C)C(CC1CCCCC1)CC(C)C1CCCCC1)CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=C[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))OC[C@@H]NC=O)cccccc6))))))))Ccccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(NC(COC(O)C(CC1CCCCC1)NC(O)C1CCCCC1)CC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| 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(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVULDJMCSSACEO-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.15625 |
| Logs | -4.384 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.231 |
| Synonyms | asperphenamate, auranamide |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cC(=O)NC |
| Compound Name | Asperphenamate |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -7.047400821052632 |
| Inchi | InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Begonia Nantoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Medicago Lupulina (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Medicago Polymorpha (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114