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-formamido-3-methylbutanamide
PubChem CID: 102156891
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | O=CNCC=O)NCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))CC)C)))))CC)C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| 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-formamido-3-methylbutanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H43N5O7 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | IQWBDDWQXYWYTP-SQFISAMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | sativanine f |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CNC(C)=O, CNC=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-formamido-3-methylbutanamide |
| Exact Mass | 633.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.316 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 633.7 |
| Gi Absorption | False |
| 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/C34H43N5O7/c1-20(2)28(36-19-40)32(42)38-29(21(3)4)34(44)39-16-14-27-30(39)33(43)37-25(17-22-9-7-6-8-10-22)31(41)35-15-13-23-18-24(46-27)11-12-26(23)45-5/h6-13,15,18-21,25,27-30H,14,16-17H2,1-5H3,(H,35,41)(H,36,40)(H,37,43)(H,38,42)/b15-13- |
| Smiles | CC(C)C(C(=O)NC(C(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 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788172363093