2-(dimethylamino)-N-[1-[(16E)-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
PubChem CID: 102150088
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCC(C(C)CCC3CCCCC3)C2C(C)C2CCCC12 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCC=O)NCC=O)NCCCC5C=O)NCCCC5C=O)N/C=CccccO%17)cc6))))))))))))))))))))))Ccccccc6))))))))))NC)C)))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1NCCC2CCC(CC2)OC2CCN(C(O)CCC3CCCCC3)C2C(O)N2CCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(dimethylamino)-N-[1-[(16E)-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H45N5O5 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCN(C(=O)CCc3ccccc3)C2C(=O)N2CCCC12 |
| Inchi Key | YBMLXDHEGYEYIZ-HTXNQAPBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hysodricanine a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | 2-(dimethylamino)-N-[1-[(16E)-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide |
| Exact Mass | 615.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 615.342 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 615.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C35H45N5O5/c1-5-23(2)30(38(3)4)33(42)37-27(22-25-10-7-6-8-11-25)34(43)40-21-18-29-31(40)35(44)39-20-9-12-28(39)32(41)36-19-17-24-13-15-26(45-29)16-14-24/h6-8,10-11,13-17,19,23,27-31H,5,9,12,18,20-22H2,1-4H3,(H,36,41)(H,37,42)/b19-17+ |
| Smiles | CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCC3C2C(=O)N4CCCC4C(=O)N/C=C/C5=CC=C(O3)C=C5)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 |
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