5,8-Ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecine-12,15(1H,11H)-dione, 2,3,3a,13,14,15a-hexahydro-1-[3-methyl-2-(methylamino)-1-oxopentyl]-13-(phenylmethyl)-
PubChem CID: 5369298
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| Compound Synonyms | Amphibine F, KBJGCLMIERBXJA-PEZBUJJGSA-N, 5,8-Ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecine-12,15(1H,11H)-dione, 2,3,3a,13,14,15a-hexahydro-1-[3-methyl-2-(methylamino)-1-oxopentyl]-13-(phenylmethyl)- |
|---|---|
| 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 | CNCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CCC))C |
| Heavy Atom Count | 37.0 |
| 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 | 819.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z)-10-benzyl-6-[3-methyl-2-(methylamino)pentanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36N4O4 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | KBJGCLMIERBXJA-PEZBUJJGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | amphibine f |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CNC, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | 5,8-Ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecine-12,15(1H,11H)-dione, 2,3,3a,13,14,15a-hexahydro-1-[3-methyl-2-(methylamino)-1-oxopentyl]-13-(phenylmethyl)- |
| Exact Mass | 504.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.274 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 504.6 |
| 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/C29H36N4O4/c1-4-19(2)25(30-3)29(36)33-17-15-24-26(33)28(35)32-23(18-21-8-6-5-7-9-21)27(34)31-16-14-20-10-12-22(37-24)13-11-20/h5-14,16,19,23-26,30H,4,15,17-18H2,1-3H3,(H,31,34)(H,32,35)/b16-14- |
| Smiles | CCC(C)C(C(=O)N1CCC2C1C(=O)NC(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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