N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID: 5319312
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | WUCBFSOLOVAHQC-ZPHPHTNESA-N |
| Fcsp3 | 0.4857142857142857 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.358 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 617.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.253837533333334 |
| Inchi | InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17- |
| Smiles | CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C35H47N5O5 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients