N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)propanamide
PubChem CID: 101427404
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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 | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))C))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)propanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H43N5O5 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | FBRBJYJDDIHXEZ-ICFOKQHNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | mauritine h |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)propanamide |
| Exact Mass | 589.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 589.326 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 589.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H43N5O5/c1-21(2)19-27(36-30(39)22(3)37(4)5)33(42)38-18-16-28-29(38)32(41)35-26(20-24-9-7-6-8-10-24)31(40)34-17-15-23-11-13-25(43-28)14-12-23/h6-15,17,21-22,26-29H,16,18-20H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/b17-15- |
| Smiles | CC(C)CC(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
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FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788185042084