(13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione
PubChem CID: 101419713
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCC(C(C)CC3CCCC3C)C2C(C)CC1 |
| Np Classifier Class | Cyclic peptides |
| Deep Smiles | CCCCNC=O)CCCCN5C=O)CNCNCC5=O))C))C))))CC)C)))))))OC=CC=CC/C=CNC%15=O)))))C6))OC))))))))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2C(CCN2C(O)CN2CNCC2O)OC2CCCC(CCN1)C2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H45N5O6 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)CN2CNCC2=O)OC2=CC=CC(C=CN1)C2 |
| Inchi Key | UXKBFRKXLIYCTE-QBFSEMIESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sativanine d |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/NC(C)=O, CC(=O)N(C)C, CN1CC(=O)N(C)C1, CNC(C)=O, COC1=CC=C(OC)CC1 |
| Compound Name | (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione |
| Exact Mass | 571.337 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.337 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 571.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H45N5O6/c1-8-18(4)24-27(36)31-13-11-20-15-21(9-10-22(20)40-7)41-23-12-14-34(26(23)28(37)32-24)30(39)25(17(2)3)35-16-33(6)19(5)29(35)38/h9-11,13,17-20,23-26H,8,12,14-16H2,1-7H3,(H,31,36)(H,32,37)/b13-11- |
| Smiles | CCC(C)C1C(=O)N/C=C\C2CC(=CC=C2OC)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)N4CN(C(C4=O)C)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Oligopeptides |
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FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138