(3S,7S,10S,13E)-10-benzyl-6-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione
PubChem CID: 102353416
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| 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 | CN[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CC)C |
| Heavy Atom Count | 36.0 |
| 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 | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,7S,10S,13E)-10-benzyl-6-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34N4O4 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | PQMYDJKBJAJSEN-DJTXPUCNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | mauritine c |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | (3S,7S,10S,13E)-10-benzyl-6-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Exact Mass | 490.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.258 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H34N4O4/c1-18(2)24(29-3)28(35)32-16-14-23-25(32)27(34)31-22(17-20-7-5-4-6-8-20)26(33)30-15-13-19-9-11-21(36-23)12-10-19/h4-13,15,18,22-25,29H,14,16-17H2,1-3H3,(H,30,33)(H,31,34)/b15-13+/t22-,23-,24-,25-/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C/C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC |
| 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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