(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
PubChem CID: 101967141
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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 | False |
| Scaffold Graph Level | CC1CCCC2CCC(CCCC(C)CC1)CC2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=CccccO[C@@H]%14CC)C))))cc6))))))))))))))))NC)C)))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCOC2CCC(CCNC(O)CN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 |
| Inchi Key | ULQXKOIGVXLOOC-XEUFPYNVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | frangulanine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide |
| Exact Mass | 500.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.336 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| 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/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14+/t19-,22-,23-,24-,25+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C/NC(=O)[C@@H](NC1=O)CC(C)C)C(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 |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145