N-[1-[(13E)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
PubChem CID: 12306074
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCC(CCCC(C)CCC(C)C21)CC3 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCC=O)NCCCC5C=O)NCCCC))C))C=O)N/C=CccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))Ccccccc6)))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCC(CCNC(O)CNC(O)C21)CC3 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13E)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H49N5O5 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNEXXKFUERBRNG-CZIZESTLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.143 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.115 |
| Synonyms | amphibine d |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | N-[1-[(13E)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 631.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.373 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 631.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.306715078260872 |
| Inchi | InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18+ |
| Smiles | CCC(C)C1C(=O)N/C=C/C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Zizyphus Glabrata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Zizyphus Mauritiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Zizyphus Nummularia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Zizyphus Oenoplia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Zizyphus Rugosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Zizyphus Vulgaris (Plant) Rel Props:Reference: