N-[1-[(13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)acetamide
PubChem CID: 101427782
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | COcccccc6/C=CNC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))))))))))))))Ccccccc6 |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Peptoid-peptide hybrids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)acetamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H41N5O6 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | WQTMHVRPBKCOPJ-SQFISAMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nummularine n |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | N-[1-[(13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)acetamide |
| Exact Mass | 591.306 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 591.306 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 591.7 |
| 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/C32H41N5O6/c1-20(2)28(35-27(38)19-36(3)4)32(41)37-16-14-26-29(37)31(40)34-24(17-21-9-7-6-8-10-21)30(39)33-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18,20,24,26,28-29H,14,16-17,19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b15-13- |
| Smiles | CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)CN(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 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145